CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196593 (2539399)

Formula C₄₀H₆₆O

MW 562.96

InChIKey BZORESSIXXHLNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 23

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 7.16

logP 13.0304

PSA 20.23

MR 191.764

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.14462

PM7_Total_Energy_ev -6099.76718

PM7_Electronic_Energy_ev -76647.86835

PM7_Dipole_Debye 2.80344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev 1.039

PM7_COSMO_Area_square_ang 586.51

PM7_COSMO_Volue_cubic_ang 884.9

PM7_Electron_Affinity_ev -1.039

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 10.019

PM7_Global_Hardness_ev 5.0095

PM7_Global_Softness_ev 0.19962072063080147

PM7_Chemical_Potential_ev -3.9705

PM7_Electronigativity_ev 3.9705

PM7_Back_Donation_Energy_ev -1.252375

PM7_Electrophilicity_ev 1.5734973799780416

OPENEYE_Name (2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-ol

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

InChI 1/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3

InChI_3D 1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31-

AuxInfo 1/0/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,41/E:(1,2)/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s10s26;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-12.5,12.9904,0;-15,15.5885,0;-16,12.1243,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;-14,15.5885,0;-16.5,12.9904,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-11,13.8564,0;-13.5,16.4545,0;-17.5,12.9904,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-13,13.8564,0;-15.5,14.7224,0;-15,12.1243,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-13.5,14.7224,0;-16,13.8564,0;-14,12.1243,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-12.75,12.5574,0;-15.25,16.0215,0;-16.25,11.6913,0;-.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;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-11.433,14.1064,0;-10.567,13.6064,0;-10.75,14.2894,0;-13.933,16.7045,0;-13.067,16.2045,0;-13.25,16.8875,0;-17.5,12.4904,0;-17.5,13.4904,0;-18,12.9904,0;-.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;-8.433,8.4103,0;-7.567,8.9103,0;-10.933,11.0083,0;-10.067,11.5083,0;-13.433,13.6064,0;-12.567,14.1064,0;-15.067,14.4724,0;-15.933,14.9724,0;-15,12.6243,0;-15,11.6243,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-10.567,12.3744,0;-11.433,11.8744,0;-13.067,14.9724,0;-13.933,14.4724,0;-16.433,14.1064,0;-15.567,13.6064,0;-13.75,12.5574,0;

Duplicates CHEMBL5196593

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.sdf

Formula	C₄₀H₆₆O
MW	562.96
InChIKey	BZORESSIXXHLNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	23
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	7.16
logP	13.0304
PSA	20.23
MR	191.764
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.14462
PM7_Total_Energy_ev	-6099.76718
PM7_Electronic_Energy_ev	-76647.86835
PM7_Dipole_Debye	2.80344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	1.039
PM7_COSMO_Area_square_ang	586.51
PM7_COSMO_Volue_cubic_ang	884.9
PM7_Electron_Affinity_ev	-1.039
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	10.019
PM7_Global_Hardness_ev	5.0095
PM7_Global_Softness_ev	0.19962072063080147
PM7_Chemical_Potential_ev	-3.9705
PM7_Electronigativity_ev	3.9705
PM7_Back_Donation_Energy_ev	-1.252375
PM7_Electrophilicity_ev	1.5734973799780416
OPENEYE_Name	(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)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(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C
InChI	1/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3
InChI_3D	1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31-
AuxInfo	1/0/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,41/E:(1,2)/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s10s26;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-12.5,12.9904,0;-15,15.5885,0;-16,12.1243,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;-14,15.5885,0;-16.5,12.9904,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-11,13.8564,0;-13.5,16.4545,0;-17.5,12.9904,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-13,13.8564,0;-15.5,14.7224,0;-15,12.1243,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-13.5,14.7224,0;-16,13.8564,0;-14,12.1243,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-12.75,12.5574,0;-15.25,16.0215,0;-16.25,11.6913,0;-.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;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-11.433,14.1064,0;-10.567,13.6064,0;-10.75,14.2894,0;-13.933,16.7045,0;-13.067,16.2045,0;-13.25,16.8875,0;-17.5,12.4904,0;-17.5,13.4904,0;-18,12.9904,0;-.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;-8.433,8.4103,0;-7.567,8.9103,0;-10.933,11.0083,0;-10.067,11.5083,0;-13.433,13.6064,0;-12.567,14.1064,0;-15.067,14.4724,0;-15.933,14.9724,0;-15,12.6243,0;-15,11.6243,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-10.567,12.3744,0;-11.433,11.8744,0;-13.067,14.9724,0;-13.933,14.4724,0;-16.433,14.1064,0;-15.567,13.6064,0;-13.75,12.5574,0;
Duplicates	CHEMBL5196593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196593.sdf