CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199073_s0 (2542017)

Formula C₅₅H₉₀O

MW 767.32

InChIKey TXKJNHBRVLCYFX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 145

Rotat_Bonds 32

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 10.07

logP 18.2099

PSA 20.23

MR 262.447

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.05195

PM7_Total_Energy_ev -8266.5307

PM7_Electronic_Energy_ev -125178.41752

PM7_Dipole_Debye 2.14398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 1.019

PM7_COSMO_Area_square_ang 772.31

PM7_COSMO_Volue_cubic_ang 1237.15

PM7_Electron_Affinity_ev -1.019

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.975

PM7_Global_Hardness_ev 4.9875

PM7_Global_Softness_ev 0.20050125313283207

PM7_Chemical_Potential_ev -3.9685

PM7_Electronigativity_ev 3.9685

PM7_Back_Donation_Energy_ev -1.246875

PM7_Electrophilicity_ev 1.5788463408521303

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol

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

InChI 1/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3

InChI_3D 1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

AuxInfo 1/0/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,1,46,2,47,3,48,4,49,5,50,6,51,7,52,8,53,9,54,10,55,11,45,12,13,14,15,16,17,18,19,20,21,22,56/E:(1,2)/rA:146nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s35;s14s36;s15s37;s16s38;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;s53;s54;s54;s55;s55;s56;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,6.0622,0;-6.5,2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-9.5,-7.7942,0;-10.5,-11.2583,0;-13,-13.8564,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;-7,3.4641,0;-8,0,0;-9,-3.4641,0;-10,-6.9282,0;-11,-10.3923,0;-12,-13.8564,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-8,3.4641,0;-9,0,0;-10,-3.4641,0;-11,-6.9282,0;-12,-10.3923,0;-11.5,-14.7224,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-6,5.1962,0;-7,1.7321,0;-8,-1.732,0;-9,-5.1962,0;-10,-8.6603,0;-11,-12.1244,0;-13.5,-12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,4.3301,0;-7.5,.866,0;-8.5,-2.5981,0;-9.5,-6.0622,0;-10.5,-9.5263,0;-11.5,-12.9904,0;-14,-12.1244,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-5,6.0622,0;-6,2.5981,0;-7,-.866,0;-8,-4.3301,0;-9,-7.7942,0;-10,-11.2583,0;-13.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-8,3.9641,0;-8,2.9641,0;-8.5,3.4641,0;-9,-.5,0;-9,.5,0;-9.5,0,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-11,-7.4282,0;-11,-6.4282,0;-11.5,-6.9282,0;-12,-10.8923,0;-12,-9.8923,0;-12.5,-10.3923,0;-11.933,-14.9724,0;-11.067,-14.4724,0;-11.25,-15.1554,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.433,8.9103,0;-4.567,8.4103,0;-5.567,4.9462,0;-6.433,5.4462,0;-6.567,1.4821,0;-7.433,1.9821,0;-7.567,-1.982,0;-8.433,-1.482,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-9.567,-8.9103,0;-10.433,-8.4103,0;-11.433,-11.8744,0;-10.567,-12.3744,0;-13.067,-12.7404,0;-13.933,-13.2404,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,4.5801,0;-6.067,4.0801,0;-7.933,1.116,0;-7.067,.616,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-9.933,-5.8122,0;-9.067,-6.3122,0;-10.933,-9.2763,0;-10.067,-9.7763,0;-11.067,-13.2404,0;-11.933,-12.7404,0;-13.75,-11.6913,0;

Duplicates CHEMBL5199073_s0;CHEMBL5222205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.sdf

Formula	C₅₅H₉₀O
MW	767.32
InChIKey	TXKJNHBRVLCYFX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	145
Rotat_Bonds	32
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	10.07
logP	18.2099
PSA	20.23
MR	262.447
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.05195
PM7_Total_Energy_ev	-8266.5307
PM7_Electronic_Energy_ev	-125178.41752
PM7_Dipole_Debye	2.14398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	1.019
PM7_COSMO_Area_square_ang	772.31
PM7_COSMO_Volue_cubic_ang	1237.15
PM7_Electron_Affinity_ev	-1.019
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.975
PM7_Global_Hardness_ev	4.9875
PM7_Global_Softness_ev	0.20050125313283207
PM7_Chemical_Potential_ev	-3.9685
PM7_Electronigativity_ev	3.9685
PM7_Back_Donation_Energy_ev	-1.246875
PM7_Electrophilicity_ev	1.5788463408521303
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)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(CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)/C)/C)/C)/C
InChI	1/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3
InChI_3D	1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-
AuxInfo	1/0/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,1,46,2,47,3,48,4,49,5,50,6,51,7,52,8,53,9,54,10,55,11,45,12,13,14,15,16,17,18,19,20,21,22,56/E:(1,2)/rA:146nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s35;s14s36;s15s37;s16s38;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;s53;s54;s54;s55;s55;s56;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,6.0622,0;-6.5,2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-9.5,-7.7942,0;-10.5,-11.2583,0;-13,-13.8564,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;-7,3.4641,0;-8,0,0;-9,-3.4641,0;-10,-6.9282,0;-11,-10.3923,0;-12,-13.8564,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-8,3.4641,0;-9,0,0;-10,-3.4641,0;-11,-6.9282,0;-12,-10.3923,0;-11.5,-14.7224,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-6,5.1962,0;-7,1.7321,0;-8,-1.732,0;-9,-5.1962,0;-10,-8.6603,0;-11,-12.1244,0;-13.5,-12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,4.3301,0;-7.5,.866,0;-8.5,-2.5981,0;-9.5,-6.0622,0;-10.5,-9.5263,0;-11.5,-12.9904,0;-14,-12.1244,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-5,6.0622,0;-6,2.5981,0;-7,-.866,0;-8,-4.3301,0;-9,-7.7942,0;-10,-11.2583,0;-13.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-8,3.9641,0;-8,2.9641,0;-8.5,3.4641,0;-9,-.5,0;-9,.5,0;-9.5,0,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-11,-7.4282,0;-11,-6.4282,0;-11.5,-6.9282,0;-12,-10.8923,0;-12,-9.8923,0;-12.5,-10.3923,0;-11.933,-14.9724,0;-11.067,-14.4724,0;-11.25,-15.1554,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.433,8.9103,0;-4.567,8.4103,0;-5.567,4.9462,0;-6.433,5.4462,0;-6.567,1.4821,0;-7.433,1.9821,0;-7.567,-1.982,0;-8.433,-1.482,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-9.567,-8.9103,0;-10.433,-8.4103,0;-11.433,-11.8744,0;-10.567,-12.3744,0;-13.067,-12.7404,0;-13.933,-13.2404,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,4.5801,0;-6.067,4.0801,0;-7.933,1.116,0;-7.067,.616,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-9.933,-5.8122,0;-9.067,-6.3122,0;-10.933,-9.2763,0;-10.067,-9.7763,0;-11.067,-13.2404,0;-11.933,-12.7404,0;-13.75,-11.6913,0;
Duplicates	CHEMBL5199073_s0;CHEMBL5222205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199073_s0.sdf