CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192601 (2535005)

Formula C₂₀H₂₈N₂O

MW 312.45

InChIKey RDKQBZVLXIEEGR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.315

PSA 58.88

MR 101.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.18522

PM7_Total_Energy_ev -3503.29729

PM7_Electronic_Energy_ev -28626.34767

PM7_Dipole_Debye 6.88204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 360.47

PM7_COSMO_Volue_cubic_ang 426.35

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.1651609399446383

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

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

Canonical_SMILES C[C@@H](CCc1c(C)[nH]c2c(c1=O)ccc(c2)N)CCC=C(C)C

InChI 1/C20H28N2O/c1-13(2)6-5-7-14(3)8-10-17-15(4)22-19-12-16(21)9-11-18(19)20(17)23/h6,9,11-12,14H,5,7-8,10,21H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28N2O/c1-13(2)6-5-7-14(3)8-10-17-15(4)22-19-12-16(21)9-11-18(19)20(17)23/h6,9,11-12,14H,5,7-8,10,21H2,1-4H3,(H,22,23)/t14-/m1/s1

AuxInfo 1/1/N:13,14,15,12,17,10,19,18,2,16,1,3,11,20,9,6,8,4,5,7,22,21,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d8;;d10;s9;s11;s11;;s8;s10;s16;s17;s15s18s19;s5s9;s6;d7;s1;s2;s3;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6597,-3.0364,0;9.5285,-2.5413,0;5.005,1.8683,0;9.5342,-1.5413,0;10.3918,-3.0461,0;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;-.8675,1.5063,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;8.6569,-3.5364,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;9.0342,-1.5385,0;10.0342,-1.5441,0;9.537,-1.0413,0;10.6442,-2.6145,0;10.1393,-3.4777,0;10.8234,-3.2986,0;7.0066,-.9111,0;6.1434,-.4062,0;6.8274,-.2271,0;4.0913,-.9438,0;4.5961,-.0806,0;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;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL5192601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.sdf

Formula	C₂₀H₂₈N₂O
MW	312.45
InChIKey	RDKQBZVLXIEEGR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.315
PSA	58.88
MR	101.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.18522
PM7_Total_Energy_ev	-3503.29729
PM7_Electronic_Energy_ev	-28626.34767
PM7_Dipole_Debye	6.88204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	360.47
PM7_COSMO_Volue_cubic_ang	426.35
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.1651609399446383
OPENEYE_Name	7-amino-3-[(3~{R})-3,7-dimethyloct-6-enyl]-2-methyl-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1c(=O)c(c([nH]2)C)CCC(C)CCC=C(C)C)N
Canonical_SMILES	C[C@@H](CCc1c(C)[nH]c2c(c1=O)ccc(c2)N)CCC=C(C)C
InChI	1/C20H28N2O/c1-13(2)6-5-7-14(3)8-10-17-15(4)22-19-12-16(21)9-11-18(19)20(17)23/h6,9,11-12,14H,5,7-8,10,21H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28N2O/c1-13(2)6-5-7-14(3)8-10-17-15(4)22-19-12-16(21)9-11-18(19)20(17)23/h6,9,11-12,14H,5,7-8,10,21H2,1-4H3,(H,22,23)/t14-/m1/s1
AuxInfo	1/1/N:13,14,15,12,17,10,19,18,2,16,1,3,11,20,9,6,8,4,5,7,22,21,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d8;;d10;s9;s11;s11;;s8;s10;s16;s17;s15s18s19;s5s9;s6;d7;s1;s2;s3;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6597,-3.0364,0;9.5285,-2.5413,0;5.005,1.8683,0;9.5342,-1.5413,0;10.3918,-3.0461,0;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;-.8675,1.5063,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;8.6569,-3.5364,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;9.0342,-1.5385,0;10.0342,-1.5441,0;9.537,-1.0413,0;10.6442,-2.6145,0;10.1393,-3.4777,0;10.8234,-3.2986,0;7.0066,-.9111,0;6.1434,-.4062,0;6.8274,-.2271,0;4.0913,-.9438,0;4.5961,-.0806,0;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;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL5192601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192601.sdf