CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191963 (2534318)

Formula C₁₉H₁₉N₅O₂

MW 349.39

InChIKey GXRKOMAMJVYMBC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.7996

PSA 102.37

MR 102.23

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.42707

PM7_Total_Energy_ev -4110.93865

PM7_Electronic_Energy_ev -31923.66092

PM7_Dipole_Debye 1.67988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 369.19

PM7_COSMO_Volue_cubic_ang 417.74

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 3.0366764705882354

OPENEYE_Name ~{N}-[(~{E})-1-(4-aminophenyl)ethylideneamino]-2-(3-methyl-2-oxo-quinoxalin-1-yl)acetamide

SMILES c1ccc2c(c1)nc(c(=O)n2CC(=O)NN=C(c3ccc(cc3)N)C)C

Canonical_SMILES O=C(Cn1c(=O)c(C)nc2c1cccc2)N/N=C(/c1ccc(cc1)N)C

InChI 1/C19H19N5O2/c1-12(14-7-9-15(20)10-8-14)22-23-18(25)11-24-17-6-4-3-5-16(17)21-13(2)19(24)26/h3-10H,11,20H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H19N5O2/c1-12(14-7-9-15(20)10-8-14)22-23-18(25)11-24-17-6-4-3-5-16(17)21-13(2)19(24)26/h3-10H,11,20H2,1-2H3,(H,23,25)/b22-12+

AuxInfo 1/1/N:18,17,1,2,5,6,3,4,7,8,19,15,13,9,12,10,11,16,14,23,20,21,24,22,26,25/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;;s13;s15;s16;s10d13;w15;s11s14s19;s12;s16s21;d14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;/rC:;0,1.0057,0;3.4511,7.0122,0;5.1861,7.0168,0;.8679,-.4978,0;.8679,1.5135,0;3.4484,8.0174,0;5.1834,8.022,0;4.3199,6.517,0;1.7371,0,0;1.7358,1.0057,0;4.3145,8.5274,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;2.5959,3.5124,0;4.3408,-.4979,0;5.1899,5.0193,0;2.5985,2.5124,0;2.6038,-.4989,0;3.4579,5.0147,0;2.6012,1.5124,0;4.3118,9.5274,0;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0191,6.7604,0;5.6194,6.7674,0;.8677,-.9978,0;.8679,2.0135,0;3.014,8.2649,0;5.6164,8.2719,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.4388,5.453,0;4.9411,4.5857,0;5.6236,4.7705,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8782,9.7762,0;4.7442,9.7786,0;3.8942,3.7659,0;

Duplicates CHEMBL5191963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.sdf

Formula	C₁₉H₁₉N₅O₂
MW	349.39
InChIKey	GXRKOMAMJVYMBC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.7996
PSA	102.37
MR	102.23
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.42707
PM7_Total_Energy_ev	-4110.93865
PM7_Electronic_Energy_ev	-31923.66092
PM7_Dipole_Debye	1.67988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	369.19
PM7_COSMO_Volue_cubic_ang	417.74
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	3.0366764705882354
OPENEYE_Name	~{N}-[(~{E})-1-(4-aminophenyl)ethylideneamino]-2-(3-methyl-2-oxo-quinoxalin-1-yl)acetamide
SMILES	c1ccc2c(c1)nc(c(=O)n2CC(=O)NN=C(c3ccc(cc3)N)C)C
Canonical_SMILES	O=C(Cn1c(=O)c(C)nc2c1cccc2)N/N=C(/c1ccc(cc1)N)C
InChI	1/C19H19N5O2/c1-12(14-7-9-15(20)10-8-14)22-23-18(25)11-24-17-6-4-3-5-16(17)21-13(2)19(24)26/h3-10H,11,20H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H19N5O2/c1-12(14-7-9-15(20)10-8-14)22-23-18(25)11-24-17-6-4-3-5-16(17)21-13(2)19(24)26/h3-10H,11,20H2,1-2H3,(H,23,25)/b22-12+
AuxInfo	1/1/N:18,17,1,2,5,6,3,4,7,8,19,15,13,9,12,10,11,16,14,23,20,21,24,22,26,25/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;;s13;s15;s16;s10d13;w15;s11s14s19;s12;s16s21;d14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;/rC:;0,1.0057,0;3.4511,7.0122,0;5.1861,7.0168,0;.8679,-.4978,0;.8679,1.5135,0;3.4484,8.0174,0;5.1834,8.022,0;4.3199,6.517,0;1.7371,0,0;1.7358,1.0057,0;4.3145,8.5274,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;2.5959,3.5124,0;4.3408,-.4979,0;5.1899,5.0193,0;2.5985,2.5124,0;2.6038,-.4989,0;3.4579,5.0147,0;2.6012,1.5124,0;4.3118,9.5274,0;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0191,6.7604,0;5.6194,6.7674,0;.8677,-.9978,0;.8679,2.0135,0;3.014,8.2649,0;5.6164,8.2719,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.4388,5.453,0;4.9411,4.5857,0;5.6236,4.7705,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8782,9.7762,0;4.7442,9.7786,0;3.8942,3.7659,0;
Duplicates	CHEMBL5191963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191963.sdf