CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191105 (2533389)

Formula C₂₀H₂₇NO

MW 297.44

InChIKey WESKQLZKGFYKHS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 4.42

logP 5.1516

PSA 32.86

MR 97.2897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.51735

PM7_Total_Energy_ev -3303.25418

PM7_Electronic_Energy_ev -26664.47056

PM7_Dipole_Debye 5.77249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 346.43

PM7_COSMO_Volue_cubic_ang 411.82

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.4197388464382548

OPENEYE_Name 3-[(3~{R})-3,7-dimethyloct-6-enyl]-2-methyl-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c([nH]2)C)CCC(C)CCC=C(C)C

Canonical_SMILES C[C@@H](CCc1c(C)[nH]c2c(c1=O)cccc2)CCC=C(C)C

InChI 1/C20H27NO/c1-14(2)8-7-9-15(3)12-13-17-16(4)21-19-11-6-5-10-18(19)20(17)22/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H27NO/c1-14(2)8-7-9-15(3)12-13-17-16(4)21-19-11-6-5-10-18(19)20(17)22/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)/t15-/m1/s1

AuxInfo 1/1/N:13,14,15,12,1,2,17,10,19,3,4,18,16,11,20,9,8,5,6,7,21,22/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;d10;s9;s11;s11;;s8;s10;s16;s17;s15s18s19;s6s9;d7;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6597,-3.0364,0;9.5286,-2.5413,0;4.3535,1.4968,0;10.3918,-3.0461,0;9.5342,-1.5413,0;6.575,-.6587,0;4.3437,-.5122,0;7.7965,-2.5316,0;5.2069,-1.017,0;6.9333,-2.0267,0;6.0701,-1.5219,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;8.6569,-3.5364,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;10.1393,-3.4777,0;10.6442,-2.6145,0;10.8234,-3.2986,0;10.0342,-1.5441,0;9.0342,-1.5385,0;9.537,-1.0413,0;7.0066,-.9111,0;6.8274,-.2271,0;6.1434,-.4062,0;4.0913,-.9438,0;4.5961,-.0805,0;8.049,-2.1,0;7.5441,-2.9632,0;4.9545,-1.4486,0;5.4593,-.5854,0;7.1857,-1.5951,0;6.6809,-2.4583,0;5.8177,-1.9535,0;2.614,2.0125,0;

Duplicates CHEMBL5191105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.sdf

Formula	C₂₀H₂₇NO
MW	297.44
InChIKey	WESKQLZKGFYKHS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	4.42
logP	5.1516
PSA	32.86
MR	97.2897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.51735
PM7_Total_Energy_ev	-3303.25418
PM7_Electronic_Energy_ev	-26664.47056
PM7_Dipole_Debye	5.77249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	346.43
PM7_COSMO_Volue_cubic_ang	411.82
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.4197388464382548
OPENEYE_Name	3-[(3~{R})-3,7-dimethyloct-6-enyl]-2-methyl-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c([nH]2)C)CCC(C)CCC=C(C)C
Canonical_SMILES	C[C@@H](CCc1c(C)[nH]c2c(c1=O)cccc2)CCC=C(C)C
InChI	1/C20H27NO/c1-14(2)8-7-9-15(3)12-13-17-16(4)21-19-11-6-5-10-18(19)20(17)22/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H27NO/c1-14(2)8-7-9-15(3)12-13-17-16(4)21-19-11-6-5-10-18(19)20(17)22/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)/t15-/m1/s1
AuxInfo	1/1/N:13,14,15,12,1,2,17,10,19,3,4,18,16,11,20,9,8,5,6,7,21,22/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;d10;s9;s11;s11;;s8;s10;s16;s17;s15s18s19;s6s9;d7;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6597,-3.0364,0;9.5286,-2.5413,0;4.3535,1.4968,0;10.3918,-3.0461,0;9.5342,-1.5413,0;6.575,-.6587,0;4.3437,-.5122,0;7.7965,-2.5316,0;5.2069,-1.017,0;6.9333,-2.0267,0;6.0701,-1.5219,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;8.6569,-3.5364,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;10.1393,-3.4777,0;10.6442,-2.6145,0;10.8234,-3.2986,0;10.0342,-1.5441,0;9.0342,-1.5385,0;9.537,-1.0413,0;7.0066,-.9111,0;6.8274,-.2271,0;6.1434,-.4062,0;4.0913,-.9438,0;4.5961,-.0805,0;8.049,-2.1,0;7.5441,-2.9632,0;4.9545,-1.4486,0;5.4593,-.5854,0;7.1857,-1.5951,0;6.6809,-2.4583,0;5.8177,-1.9535,0;2.614,2.0125,0;
Duplicates	CHEMBL5191105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191105.sdf