CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188934_s0 (2530945)

Formula C₆₅H₁₀₈O

MW 905.57

InChIKey OFJXGJSGCOZLHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 174

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 173

Rotat_Bonds 39

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 12.86

logP 21.7428

PSA 20.23

MR 310.043

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.2216

PM7_Total_Energy_ev -9738.63327

PM7_Electronic_Energy_ev -165390.21847

PM7_Dipole_Debye 1.0976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev 1.124

PM7_COSMO_Area_square_ang 858.16

PM7_COSMO_Volue_cubic_ang 1486.26

PM7_Electron_Affinity_ev -1.124

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 1.5184843067143425

OPENEYE_Name (3~{S},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{Z},38~{Z},42~{E},46~{E})-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-6,10,14,18,22,26,30,34,38,42,46,50-dodecaen-1-ol

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)CCO)C)C)C)C)C)C)C)C)C)C)C

Canonical_SMILES OCC[C@H](CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(CCC=C(C)C)/C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI 1/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3

InChI_3D 1S/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-/t65-/m0/s1

AuxInfo 1/0/N:25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,1,51,2,52,3,53,4,54,5,55,6,56,7,57,8,58,9,59,10,60,11,61,12,62,63,64,13,14,15,16,17,18,19,20,21,22,23,24,65,66/E:(1,2)/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;w12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14s39;s15s40;s16s41;s17s42;s18s43;s19s44;s20s45;s21s46;s22s47;s23s48;s24s49;s50;;s63;s38s62s63;s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;/rC:;-2.5,2.5981,0;-5,5.1962,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-10,22.5167,0;-11,25.9808,0;-12,29.4449,0;-14.5,32.0429,0;-15.5,35.507,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-7.5,11.2583,0;-8.5,14.7224,0;-9.5,18.1865,0;-10.5,21.6506,0;-11.5,25.1147,0;-12.5,28.5788,0;-13.5,32.0429,0;-16,34.641,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-7.5,7.7942,0;-8.5,11.2583,0;-9.5,14.7224,0;-10.5,18.1865,0;-11.5,21.6506,0;-12.5,25.1147,0;-13.5,28.5788,0;-13,32.909,0;-17,34.641,0;-12.5,36.507,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-6.5,9.5263,0;-7.5,12.9904,0;-8.5,16.4545,0;-9.5,19.9186,0;-10.5,23.3827,0;-11.5,26.8468,0;-12.5,30.3109,0;-15,32.909,0;-14.5,35.507,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-7,10.3923,0;-8,13.8564,0;-9,17.3205,0;-10,20.7846,0;-11,24.2487,0;-12,27.7128,0;-13,31.1769,0;-15.5,33.775,0;-13.5,35.507,0;-11.5,35.507,0;-10.5,35.507,0;-12.5,35.507,0;-9.5,35.507,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-5.5,8.6603,0;-6.5,12.1244,0;-7.5,15.5885,0;-8.5,19.0526,0;-9.5,22.5167,0;-10.5,25.9808,0;-11.5,29.4449,0;-14.75,31.6099,0;-15.75,35.9401,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-7.5,8.2942,0;-7.5,7.2942,0;-8,7.7942,0;-8.5,11.7583,0;-8.5,10.7583,0;-9,11.2583,0;-9.5,15.2224,0;-9.5,14.2224,0;-10,14.7224,0;-10.5,18.6865,0;-10.5,17.6865,0;-11,18.1865,0;-11.5,22.1506,0;-11.5,21.1506,0;-12,21.6506,0;-12.5,25.6147,0;-12.5,24.6147,0;-13,25.1147,0;-13.5,29.0788,0;-13.5,28.0788,0;-14,28.5788,0;-13.433,33.159,0;-12.567,32.659,0;-12.75,33.342,0;-17,35.141,0;-17,34.141,0;-17.5,34.641,0;-12,36.507,0;-13,36.507,0;-12.5,37.007,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.067,13.2404,0;-7.933,12.7404,0;-8.067,16.7045,0;-8.933,16.2045,0;-9.067,20.1686,0;-9.933,19.6686,0;-10.067,23.6327,0;-10.933,23.1327,0;-11.067,27.0968,0;-11.933,26.5968,0;-12.067,30.5609,0;-12.933,30.0609,0;-14.567,33.159,0;-15.433,32.659,0;-14.5,35.007,0;-14.5,36.007,0;-.567,1.9821,0;-1.433,1.4821,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-6.567,10.6423,0;-7.433,10.1423,0;-8.433,13.6064,0;-7.567,14.1064,0;-9.433,17.0705,0;-8.567,17.5705,0;-10.433,20.5346,0;-9.567,21.0346,0;-11.433,23.9987,0;-10.567,24.4987,0;-12.433,27.4628,0;-11.567,27.9628,0;-12.567,31.4269,0;-13.433,30.9269,0;-15.933,33.525,0;-15.067,34.025,0;-13.5,35.007,0;-13.5,36.007,0;-11.5,36.007,0;-11.5,35.007,0;-10.5,35.007,0;-10.5,36.007,0;-12.5,35.007,0;-9.25,35.074,0;

Duplicates CHEMBL5188934_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.sdf

Formula	C₆₅H₁₀₈O
MW	905.57
InChIKey	OFJXGJSGCOZLHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	174
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	173
Rotat_Bonds	39
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	12.86
logP	21.7428
PSA	20.23
MR	310.043
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.2216
PM7_Total_Energy_ev	-9738.63327
PM7_Electronic_Energy_ev	-165390.21847
PM7_Dipole_Debye	1.0976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	1.124
PM7_COSMO_Area_square_ang	858.16
PM7_COSMO_Volue_cubic_ang	1486.26
PM7_Electron_Affinity_ev	-1.124
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	1.5184843067143425
OPENEYE_Name	(3~{S},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{Z},38~{Z},42~{E},46~{E})-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-6,10,14,18,22,26,30,34,38,42,46,50-dodecaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)CCO)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILES	OCC[C@H](CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(CCC=C(C)C)/C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI	1/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3
InChI_3D	1S/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-/t65-/m0/s1
AuxInfo	1/0/N:25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,1,51,2,52,3,53,4,54,5,55,6,56,7,57,8,58,9,59,10,60,11,61,12,62,63,64,13,14,15,16,17,18,19,20,21,22,23,24,65,66/E:(1,2)/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;w12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14s39;s15s40;s16s41;s17s42;s18s43;s19s44;s20s45;s21s46;s22s47;s23s48;s24s49;s50;;s63;s38s62s63;s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;/rC:;-2.5,2.5981,0;-5,5.1962,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-10,22.5167,0;-11,25.9808,0;-12,29.4449,0;-14.5,32.0429,0;-15.5,35.507,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-7.5,11.2583,0;-8.5,14.7224,0;-9.5,18.1865,0;-10.5,21.6506,0;-11.5,25.1147,0;-12.5,28.5788,0;-13.5,32.0429,0;-16,34.641,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-7.5,7.7942,0;-8.5,11.2583,0;-9.5,14.7224,0;-10.5,18.1865,0;-11.5,21.6506,0;-12.5,25.1147,0;-13.5,28.5788,0;-13,32.909,0;-17,34.641,0;-12.5,36.507,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-6.5,9.5263,0;-7.5,12.9904,0;-8.5,16.4545,0;-9.5,19.9186,0;-10.5,23.3827,0;-11.5,26.8468,0;-12.5,30.3109,0;-15,32.909,0;-14.5,35.507,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-7,10.3923,0;-8,13.8564,0;-9,17.3205,0;-10,20.7846,0;-11,24.2487,0;-12,27.7128,0;-13,31.1769,0;-15.5,33.775,0;-13.5,35.507,0;-11.5,35.507,0;-10.5,35.507,0;-12.5,35.507,0;-9.5,35.507,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-5.5,8.6603,0;-6.5,12.1244,0;-7.5,15.5885,0;-8.5,19.0526,0;-9.5,22.5167,0;-10.5,25.9808,0;-11.5,29.4449,0;-14.75,31.6099,0;-15.75,35.9401,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-7.5,8.2942,0;-7.5,7.2942,0;-8,7.7942,0;-8.5,11.7583,0;-8.5,10.7583,0;-9,11.2583,0;-9.5,15.2224,0;-9.5,14.2224,0;-10,14.7224,0;-10.5,18.6865,0;-10.5,17.6865,0;-11,18.1865,0;-11.5,22.1506,0;-11.5,21.1506,0;-12,21.6506,0;-12.5,25.6147,0;-12.5,24.6147,0;-13,25.1147,0;-13.5,29.0788,0;-13.5,28.0788,0;-14,28.5788,0;-13.433,33.159,0;-12.567,32.659,0;-12.75,33.342,0;-17,35.141,0;-17,34.141,0;-17.5,34.641,0;-12,36.507,0;-13,36.507,0;-12.5,37.007,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.067,13.2404,0;-7.933,12.7404,0;-8.067,16.7045,0;-8.933,16.2045,0;-9.067,20.1686,0;-9.933,19.6686,0;-10.067,23.6327,0;-10.933,23.1327,0;-11.067,27.0968,0;-11.933,26.5968,0;-12.067,30.5609,0;-12.933,30.0609,0;-14.567,33.159,0;-15.433,32.659,0;-14.5,35.007,0;-14.5,36.007,0;-.567,1.9821,0;-1.433,1.4821,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-6.567,10.6423,0;-7.433,10.1423,0;-8.433,13.6064,0;-7.567,14.1064,0;-9.433,17.0705,0;-8.567,17.5705,0;-10.433,20.5346,0;-9.567,21.0346,0;-11.433,23.9987,0;-10.567,24.4987,0;-12.433,27.4628,0;-11.567,27.9628,0;-12.567,31.4269,0;-13.433,30.9269,0;-15.933,33.525,0;-15.067,34.025,0;-13.5,35.007,0;-13.5,36.007,0;-11.5,36.007,0;-11.5,35.007,0;-10.5,35.007,0;-10.5,36.007,0;-12.5,35.007,0;-9.25,35.074,0;
Duplicates	CHEMBL5188934_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188934_s0.sdf