CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195350 (2538051)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey TYDMZGDHIZTTGX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.5292

PSA 85.93

MR 102.78

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.31029

PM7_Total_Energy_ev -3965.28659

PM7_Electronic_Energy_ev -31204.31845

PM7_Dipole_Debye 7.09144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 363.54

PM7_COSMO_Volue_cubic_ang 413.92

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.492672279459111

OPENEYE_Name 7-amino-3-[(~{E})-2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)vinyl]-6-methoxy-1,4-dimethyl-quinolin-2-one

SMILES c1c2c(cc(c1OC)N)n(c(=O)c(c2C)C=Cc3c(n[nH]c3C)C)C

Canonical_SMILES COc1cc2c(C)c(/C=C/c3c(C)n[nH]c3C)c(=O)n(c2cc1N)C

InChI 1/C19H22N4O2/c1-10-13(6-7-14-11(2)21-22-12(14)3)19(24)23(4)17-9-16(20)18(25-5)8-15(10)17/h6-9H,20H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N4O2/c1-10-13(6-7-14-11(2)21-22-12(14)3)19(24)23(4)17-9-16(20)18(25-5)8-15(10)17/h6-9H,20H2,1-5H3,(H,21,22)/b7-6+

AuxInfo 1/1/N:17,15,16,18,19,14,13,1,2,10,8,9,11,4,3,6,5,7,12,23,20,21,22,24,25/E:(2,3)(11,12)(21,22)/F:17,16,15,18,19,14,13,1,2,10,9,8,11,4,3,6,5,7,12,23,21,20,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s4;d4;s3;d10;s11;s4;s11w13;s8;s9;s10;;;d8;s9s20;s5s12s18;s6;d12;s7s19;s1;s2;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s23;s23;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;0,1.0089,0;;6.176,-1.5168,0;6.9934,-.1209,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;5.4279,-2.1804,0;7.2069,.8561,0;2.5941,-2.2553,0;2.6154,2.5125,0;-.8638,-1.5013,0;7.1523,-1.7349,0;7.6603,-.8682,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;5.0961,-1.8064,0;5.7598,-2.5545,0;5.0539,-2.5123,0;7.6954,.7493,0;6.7185,.9628,0;7.3137,1.3445,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;8.1578,-.8187,0;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL5195350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	TYDMZGDHIZTTGX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.5292
PSA	85.93
MR	102.78
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.31029
PM7_Total_Energy_ev	-3965.28659
PM7_Electronic_Energy_ev	-31204.31845
PM7_Dipole_Debye	7.09144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	363.54
PM7_COSMO_Volue_cubic_ang	413.92
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.492672279459111
OPENEYE_Name	7-amino-3-[(~{E})-2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)vinyl]-6-methoxy-1,4-dimethyl-quinolin-2-one
SMILES	c1c2c(cc(c1OC)N)n(c(=O)c(c2C)C=Cc3c(n[nH]c3C)C)C
Canonical_SMILES	COc1cc2c(C)c(/C=C/c3c(C)n[nH]c3C)c(=O)n(c2cc1N)C
InChI	1/C19H22N4O2/c1-10-13(6-7-14-11(2)21-22-12(14)3)19(24)23(4)17-9-16(20)18(25-5)8-15(10)17/h6-9H,20H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N4O2/c1-10-13(6-7-14-11(2)21-22-12(14)3)19(24)23(4)17-9-16(20)18(25-5)8-15(10)17/h6-9H,20H2,1-5H3,(H,21,22)/b7-6+
AuxInfo	1/1/N:17,15,16,18,19,14,13,1,2,10,8,9,11,4,3,6,5,7,12,23,20,21,22,24,25/E:(2,3)(11,12)(21,22)/F:17,16,15,18,19,14,13,1,2,10,9,8,11,4,3,6,5,7,12,23,21,20,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s4;d4;s3;d10;s11;s4;s11w13;s8;s9;s10;;;d8;s9s20;s5s12s18;s6;d12;s7s19;s1;s2;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s23;s23;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;0,1.0089,0;;6.176,-1.5168,0;6.9934,-.1209,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;5.4279,-2.1804,0;7.2069,.8561,0;2.5941,-2.2553,0;2.6154,2.5125,0;-.8638,-1.5013,0;7.1523,-1.7349,0;7.6603,-.8682,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;5.0961,-1.8064,0;5.7598,-2.5545,0;5.0539,-2.5123,0;7.6954,.7493,0;6.7185,.9628,0;7.3137,1.3445,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;8.1578,-.8187,0;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL5195350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195350.sdf