CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197966 (2540872)

Formula C₃₅H₅₈O

MW 494.84

InChIKey GXDCABNKZQORKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 20

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 1

XLogP3 0

XLogP 6.19

logP 11.3039

PSA 20.23

MR 168.203

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.02988

PM7_Total_Energy_ev -5377.61751

PM7_Electronic_Energy_ev -64089.42626

PM7_Dipole_Debye 2.69757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev 1.076

PM7_COSMO_Area_square_ang 519.58

PM7_COSMO_Volue_cubic_ang 770.99

PM7_Electron_Affinity_ev -1.076

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -3.949

PM7_Electronigativity_ev 3.949

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 1.551701592039801

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-ol

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

InChI 1/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3

InChI_3D 1S/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27-

AuxInfo 1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,36/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;w2;w3;w4;w5;w6;w7;s8;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s9s23;s10s24;s11s25;s12s26;s13s27;s14s28;s29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:;-2.5,2.5981,0;-5,0,0;-7.5,-2.5981,0;-10,-5.1962,0;-12.5,-7.7942,0;-13.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;-9,-5.1962,0;-11.5,-7.7942,0;-14,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,-.866,0;-6,-3.4641,0;-8.5,-6.0622,0;-11,-8.6603,0;-15,-10.3923,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-8,-3.4641,0;-10.5,-6.0622,0;-13,-8.6602,0;-12.5,-11.2583,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-8.5,-4.3301,0;-11,-6.9282,0;-13.5,-9.5263,0;-11.5,-11.2583,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-7.75,-2.1651,0;-10.25,-4.7631,0;-12.75,-7.3612,0;-13.75,-11.6913,0;-.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,-.616,0;-3.933,-1.116,0;-3.25,-1.299,0;-6.433,-3.7141,0;-5.567,-3.2141,0;-5.75,-3.8971,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-8.25,-6.4952,0;-11.433,-8.9103,0;-10.567,-8.4103,0;-10.75,-9.0933,0;-15,-10.8923,0;-15,-9.8923,0;-15.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-3.433,1.9821,0;-2.567,1.4821,0;-5.933,-.616,0;-5.067,-1.116,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-10.933,-5.8122,0;-10.067,-6.3122,0;-12.567,-8.9102,0;-13.433,-8.4102,0;-12.5,-10.7583,0;-12.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,.616,0;-3.933,1.116,0;-5.567,-1.9821,0;-6.433,-1.4821,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.567,-7.1782,0;-11.433,-6.6782,0;-13.933,-9.2763,0;-13.067,-9.7763,0;-11.25,-10.8253,0;

Duplicates CHEMBL5197966

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.sdf

Formula	C₃₅H₅₈O
MW	494.84
InChIKey	GXDCABNKZQORKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	20
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	1
XLogP3	0
XLogP	6.19
logP	11.3039
PSA	20.23
MR	168.203
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.02988
PM7_Total_Energy_ev	-5377.61751
PM7_Electronic_Energy_ev	-64089.42626
PM7_Dipole_Debye	2.69757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	1.076
PM7_COSMO_Area_square_ang	519.58
PM7_COSMO_Volue_cubic_ang	770.99
PM7_Electron_Affinity_ev	-1.076
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-3.949
PM7_Electronigativity_ev	3.949
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	1.551701592039801
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)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(/CCC=C(C)C)C)C)/C)/C)/C)/C
InChI	1/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3
InChI_3D	1S/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27-
AuxInfo	1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,36/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;w2;w3;w4;w5;w6;w7;s8;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s9s23;s10s24;s11s25;s12s26;s13s27;s14s28;s29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:;-2.5,2.5981,0;-5,0,0;-7.5,-2.5981,0;-10,-5.1962,0;-12.5,-7.7942,0;-13.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;-9,-5.1962,0;-11.5,-7.7942,0;-14,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,-.866,0;-6,-3.4641,0;-8.5,-6.0622,0;-11,-8.6603,0;-15,-10.3923,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-8,-3.4641,0;-10.5,-6.0622,0;-13,-8.6602,0;-12.5,-11.2583,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-8.5,-4.3301,0;-11,-6.9282,0;-13.5,-9.5263,0;-11.5,-11.2583,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-7.75,-2.1651,0;-10.25,-4.7631,0;-12.75,-7.3612,0;-13.75,-11.6913,0;-.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,-.616,0;-3.933,-1.116,0;-3.25,-1.299,0;-6.433,-3.7141,0;-5.567,-3.2141,0;-5.75,-3.8971,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-8.25,-6.4952,0;-11.433,-8.9103,0;-10.567,-8.4103,0;-10.75,-9.0933,0;-15,-10.8923,0;-15,-9.8923,0;-15.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-3.433,1.9821,0;-2.567,1.4821,0;-5.933,-.616,0;-5.067,-1.116,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-10.933,-5.8122,0;-10.067,-6.3122,0;-12.567,-8.9102,0;-13.433,-8.4102,0;-12.5,-10.7583,0;-12.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,.616,0;-3.933,1.116,0;-5.567,-1.9821,0;-6.433,-1.4821,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.567,-7.1782,0;-11.433,-6.6782,0;-13.933,-9.2763,0;-13.067,-9.7763,0;-11.25,-10.8253,0;
Duplicates	CHEMBL5197966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197966.sdf