CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194682 (2537314)

Formula C₅₂H₈₄O

MW 725.23

InChIKey XWPNNIAWMBACTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 0

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 9.81

logP 17.0396

PSA 20.23

MR 248.026

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.95656

PM7_Total_Energy_ev -7816.65963

PM7_Electronic_Energy_ev -115824.44525

PM7_Dipole_Debye 2.17896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev 1.102

PM7_COSMO_Area_square_ang 709.03

PM7_COSMO_Volue_cubic_ang 1160.63

PM7_Electron_Affinity_ev -1.102

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -3.8725

PM7_Electronigativity_ev 3.8725

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 1.5073129208965725

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},29~{E},32~{E},35~{E})-3,7,11,15,19,23,27,30,33,36,40-undecamethylhentetraconta-2,6,10,14,18,22,26,29,32,35,39-undecaen-1-ol

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

Canonical_SMILES OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(C/C=C(/C/C=C(/C/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)/C)/C)/C)/C

InChI 1/C52H84O/c1-42(2)20-13-21-48(8)34-36-51(11)38-39-52(12)37-35-49(9)32-18-30-46(6)28-16-26-44(4)24-14-22-43(3)23-15-25-45(5)27-17-29-47(7)31-19-33-50(10)40-41-53/h20,23-24,27-28,31-32,34,37-38,40,53H,13-19,21-22,25-26,29-30,33,35-36,39,41H2,1-12H3

InChI_3D 1S/C52H84O/c1-42(2)20-13-21-48(8)34-36-51(11)38-39-52(12)37-35-49(9)32-18-30-46(6)28-16-26-44(4)24-14-22-43(3)23-15-25-45(5)27-17-29-47(7)31-19-33-50(10)40-41-53/h20,23-24,27-28,31-32,34,37-38,40,53H,13-19,21-22,25-26,29-30,33,35-36,39,41H2,1-12H3/b43-23-,44-24-,45-27-,46-28-,47-31-,48-34+,49-32-,50-40-,51-38+,52-37+

AuxInfo 1/0/N:26,27,31,30,32,29,33,25,28,34,23,24,38,41,42,40,43,39,44,4,46,49,8,7,50,48,9,6,51,47,10,5,52,3,37,36,2,1,35,11,45,15,19,18,20,17,21,14,16,22,12,13,53/E:(1,2)/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;w1;w2;w3;d4;w5;w6;w7;w8;w9;w10;w11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1s13;s3s12;s2s16;s4;s5;s6;s7;s8;s9;s10;s11;s14s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;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;s36;s36;s37;s37;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;/rC:;-2,1.7321,0;.5,-2.5981,0;3,0,0;-4,3.4641,0;-5,6.9282,0;-6,10.3923,0;-7,13.8564,0;-8,17.3205,0;-9,20.7846,0;-5.5,19.9186,0;-.5,-.866,0;-1,1.7321,0;1.5,-2.5981,0;2.5,.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;-6,20.7846,0;-1.5,-.866,0;-.5,2.5981,0;2,-3.4641,0;3,1.7321,0;1.5,.866,0;-2.5,4.3301,0;-6.5,6.0622,0;-7.5,9.5263,0;-8.5,12.9904,0;-9.5,16.4545,0;-10.5,19.9186,0;-5.5,21.6506,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;2.5,-.866,0;-4.5,4.3301,0;-5.5,7.7942,0;-6.5,11.2583,0;-7.5,14.7224,0;-8.5,18.1865,0;-8,20.7846,0;-6,19.0526,0;2,-1.7321,0;-5,5.1962,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-7,20.7846,0;-6.5,18.1865,0;.5,0,0;-2.25,1.299,0;.25,-3.0311,0;3.5,0,0;-4.25,3.0311,0;-4.5,6.9282,0;-5.5,10.3923,0;-6.5,13.8564,0;-7.5,17.3205,0;-9.25,21.2176,0;-5,19.9186,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;1.5,.366,0;1.5,1.366,0;1,.866,0;-2.933,4.5801,0;-2.067,4.0801,0;-2.25,4.7631,0;-6.5,5.5622,0;-6.5,6.5622,0;-7,6.0622,0;-7.5,10.0263,0;-7.5,9.0263,0;-8,9.5263,0;-8.5,13.4904,0;-8.5,12.4904,0;-9,12.9904,0;-9.5,16.9545,0;-9.5,15.9545,0;-10,16.4545,0;-10.5,20.4186,0;-10.5,19.4186,0;-11,19.9186,0;-5.067,21.4006,0;-5.933,21.9006,0;-5.25,22.0837,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;2.067,-.616,0;2.933,-1.116,0;-4.933,4.0801,0;-4.067,4.5801,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.067,11.5083,0;-6.933,11.0083,0;-7.067,14.9724,0;-7.933,14.4724,0;-8.067,18.4365,0;-8.933,17.9365,0;-8,20.2846,0;-8,21.2846,0;-6.433,19.3026,0;-5.567,18.8026,0;2.433,-1.9821,0;1.567,-1.4821,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-7.433,11.8744,0;-6.567,12.3744,0;-8.433,15.3385,0;-7.567,15.8385,0;-9.433,18.8026,0;-8.567,19.3026,0;-7,21.2846,0;-7,20.2846,0;-7,18.1865,0;

Duplicates CHEMBL5194682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.sdf

Formula	C₅₂H₈₄O
MW	725.23
InChIKey	XWPNNIAWMBACTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	0
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	9.81
logP	17.0396
PSA	20.23
MR	248.026
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.95656
PM7_Total_Energy_ev	-7816.65963
PM7_Electronic_Energy_ev	-115824.44525
PM7_Dipole_Debye	2.17896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	1.102
PM7_COSMO_Area_square_ang	709.03
PM7_COSMO_Volue_cubic_ang	1160.63
PM7_Electron_Affinity_ev	-1.102
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-3.8725
PM7_Electronigativity_ev	3.8725
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	1.5073129208965725
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},29~{E},32~{E},35~{E})-3,7,11,15,19,23,27,30,33,36,40-undecamethylhentetraconta-2,6,10,14,18,22,26,29,32,35,39-undecaen-1-ol
SMILES	C(=C(C)CC=C(C)CCC=C(C)C)CC(=CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C
Canonical_SMILES	OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(C/C=C(/C/C=C(/C/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)/C)/C)/C)/C
InChI	1/C52H84O/c1-42(2)20-13-21-48(8)34-36-51(11)38-39-52(12)37-35-49(9)32-18-30-46(6)28-16-26-44(4)24-14-22-43(3)23-15-25-45(5)27-17-29-47(7)31-19-33-50(10)40-41-53/h20,23-24,27-28,31-32,34,37-38,40,53H,13-19,21-22,25-26,29-30,33,35-36,39,41H2,1-12H3
InChI_3D	1S/C52H84O/c1-42(2)20-13-21-48(8)34-36-51(11)38-39-52(12)37-35-49(9)32-18-30-46(6)28-16-26-44(4)24-14-22-43(3)23-15-25-45(5)27-17-29-47(7)31-19-33-50(10)40-41-53/h20,23-24,27-28,31-32,34,37-38,40,53H,13-19,21-22,25-26,29-30,33,35-36,39,41H2,1-12H3/b43-23-,44-24-,45-27-,46-28-,47-31-,48-34+,49-32-,50-40-,51-38+,52-37+
AuxInfo	1/0/N:26,27,31,30,32,29,33,25,28,34,23,24,38,41,42,40,43,39,44,4,46,49,8,7,50,48,9,6,51,47,10,5,52,3,37,36,2,1,35,11,45,15,19,18,20,17,21,14,16,22,12,13,53/E:(1,2)/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;w1;w2;w3;d4;w5;w6;w7;w8;w9;w10;w11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1s13;s3s12;s2s16;s4;s5;s6;s7;s8;s9;s10;s11;s14s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;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;s36;s36;s37;s37;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;/rC:;-2,1.7321,0;.5,-2.5981,0;3,0,0;-4,3.4641,0;-5,6.9282,0;-6,10.3923,0;-7,13.8564,0;-8,17.3205,0;-9,20.7846,0;-5.5,19.9186,0;-.5,-.866,0;-1,1.7321,0;1.5,-2.5981,0;2.5,.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;-6,20.7846,0;-1.5,-.866,0;-.5,2.5981,0;2,-3.4641,0;3,1.7321,0;1.5,.866,0;-2.5,4.3301,0;-6.5,6.0622,0;-7.5,9.5263,0;-8.5,12.9904,0;-9.5,16.4545,0;-10.5,19.9186,0;-5.5,21.6506,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;2.5,-.866,0;-4.5,4.3301,0;-5.5,7.7942,0;-6.5,11.2583,0;-7.5,14.7224,0;-8.5,18.1865,0;-8,20.7846,0;-6,19.0526,0;2,-1.7321,0;-5,5.1962,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-7,20.7846,0;-6.5,18.1865,0;.5,0,0;-2.25,1.299,0;.25,-3.0311,0;3.5,0,0;-4.25,3.0311,0;-4.5,6.9282,0;-5.5,10.3923,0;-6.5,13.8564,0;-7.5,17.3205,0;-9.25,21.2176,0;-5,19.9186,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;1.5,.366,0;1.5,1.366,0;1,.866,0;-2.933,4.5801,0;-2.067,4.0801,0;-2.25,4.7631,0;-6.5,5.5622,0;-6.5,6.5622,0;-7,6.0622,0;-7.5,10.0263,0;-7.5,9.0263,0;-8,9.5263,0;-8.5,13.4904,0;-8.5,12.4904,0;-9,12.9904,0;-9.5,16.9545,0;-9.5,15.9545,0;-10,16.4545,0;-10.5,20.4186,0;-10.5,19.4186,0;-11,19.9186,0;-5.067,21.4006,0;-5.933,21.9006,0;-5.25,22.0837,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;2.067,-.616,0;2.933,-1.116,0;-4.933,4.0801,0;-4.067,4.5801,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.067,11.5083,0;-6.933,11.0083,0;-7.067,14.9724,0;-7.933,14.4724,0;-8.067,18.4365,0;-8.933,17.9365,0;-8,20.2846,0;-8,21.2846,0;-6.433,19.3026,0;-5.567,18.8026,0;2.433,-1.9821,0;1.567,-1.4821,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-7.433,11.8744,0;-6.567,12.3744,0;-8.433,15.3385,0;-7.567,15.8385,0;-9.433,18.8026,0;-8.567,19.3026,0;-7,21.2846,0;-7,20.2846,0;-7,18.1865,0;
Duplicates	CHEMBL5194682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194682.sdf