CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189205 (2531261)

Formula C₂₆H₃₅NO

MW 377.57

InChIKey SQIWRJJNOHRQCR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 7.1066

PSA 32.86

MR 125.343

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.83528

PM7_Total_Energy_ev -4148.04516

PM7_Electronic_Energy_ev -40132.79644

PM7_Dipole_Debye 5.519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 396.56

PM7_COSMO_Volue_cubic_ang 539.6

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.2985530842958957

OPENEYE_Name 2,7-dimethyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES C/C(=CCc1c(C)[nH]c2c(c1=O)ccc(c2)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C26H35NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-15-23-22(6)27-25-17-21(5)14-16-24(25)26(23)28/h9,11,13-14,16-17H,7-8,10,12,15H2,1-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H35NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-15-23-22(6)27-25-17-21(5)14-16-24(25)26(23)28/h9,11,13-14,16-17H,7-8,10,12,15H2,1-6H3,(H,27,28)/b19-11+,20-13+

AuxInfo 1/1/N:19,20,21,18,16,17,23,24,11,26,12,25,10,2,22,1,3,14,15,13,5,9,8,4,6,7,27,28/E:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d8;;;;w10;d11;w12;s5;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s24;s15s23;s6s9;d7;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;6.0533,-4.5218,0;8.6653,-2.0364,0;6.0757,-.5219,0;5.1901,-4.017,0;8.6597,-3.0364,0;-.8675,1.5063,0;5.005,1.8683,0;6.0813,.4781,0;4.3212,-4.5121,0;5.1957,-3.017,0;9.5229,-3.5413,0;4.3437,-.5122,0;6.9221,-4.0267,0;7.8021,-1.5316,0;6.9389,-1.0267,0;7.7909,-3.5316,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.2041,-1.517,0;6.0505,-5.0218,0;9.0998,-1.7889,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;5.5814,.4809,0;6.5813,.4753,0;6.0841,.9781,0;4.5688,-4.9465,0;4.0737,-4.0777,0;3.8868,-4.7597,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1985,-2.517,0;9.7754,-3.1097,0;9.2705,-3.9729,0;9.9545,-3.7937,0;4.5961,-.0806,0;4.0913,-.9438,0;6.6745,-3.5923,0;7.1697,-4.4611,0;7.5497,-1.9632,0;8.0546,-1.1,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.0385,-3.966,0;7.5433,-3.0971,0;2.614,2.0125,0;

Duplicates CHEMBL5189205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.sdf

Formula	C₂₆H₃₅NO
MW	377.57
InChIKey	SQIWRJJNOHRQCR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	7.1066
PSA	32.86
MR	125.343
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.83528
PM7_Total_Energy_ev	-4148.04516
PM7_Electronic_Energy_ev	-40132.79644
PM7_Dipole_Debye	5.519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	396.56
PM7_COSMO_Volue_cubic_ang	539.6
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.2985530842958957
OPENEYE_Name	2,7-dimethyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1c(=O)c(c([nH]2)C)CC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CCc1c(C)[nH]c2c(c1=O)ccc(c2)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C26H35NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-15-23-22(6)27-25-17-21(5)14-16-24(25)26(23)28/h9,11,13-14,16-17H,7-8,10,12,15H2,1-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H35NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-15-23-22(6)27-25-17-21(5)14-16-24(25)26(23)28/h9,11,13-14,16-17H,7-8,10,12,15H2,1-6H3,(H,27,28)/b19-11+,20-13+
AuxInfo	1/1/N:19,20,21,18,16,17,23,24,11,26,12,25,10,2,22,1,3,14,15,13,5,9,8,4,6,7,27,28/E:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;d8;;;;w10;d11;w12;s5;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s24;s15s23;s6s9;d7;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;6.0533,-4.5218,0;8.6653,-2.0364,0;6.0757,-.5219,0;5.1901,-4.017,0;8.6597,-3.0364,0;-.8675,1.5063,0;5.005,1.8683,0;6.0813,.4781,0;4.3212,-4.5121,0;5.1957,-3.017,0;9.5229,-3.5413,0;4.3437,-.5122,0;6.9221,-4.0267,0;7.8021,-1.5316,0;6.9389,-1.0267,0;7.7909,-3.5316,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.2041,-1.517,0;6.0505,-5.0218,0;9.0998,-1.7889,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;5.5814,.4809,0;6.5813,.4753,0;6.0841,.9781,0;4.5688,-4.9465,0;4.0737,-4.0777,0;3.8868,-4.7597,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1985,-2.517,0;9.7754,-3.1097,0;9.2705,-3.9729,0;9.9545,-3.7937,0;4.5961,-.0806,0;4.0913,-.9438,0;6.6745,-3.5923,0;7.1697,-4.4611,0;7.5497,-1.9632,0;8.0546,-1.1,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.0385,-3.966,0;7.5433,-3.0971,0;2.614,2.0125,0;
Duplicates	CHEMBL5189205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189205.sdf