CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187840 (2529775)

Formula C₁₉H₁₈N₄O₃

MW 350.38

InChIKey CRRFUXCLYMKJQR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.3418

PSA 96.58

MR 99.8487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.86669

PM7_Total_Energy_ev -4206.42929

PM7_Electronic_Energy_ev -32041.48141

PM7_Dipole_Debye 3.92531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 364.97

PM7_COSMO_Volue_cubic_ang 413.72

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.24378393875116

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

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

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

InChI 1/C19H18N4O3/c1-12(14-7-9-15(24)10-8-14)21-22-18(25)11-23-17-6-4-3-5-16(17)20-13(2)19(23)26/h3-10,24H,11H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H18N4O3/c1-12(14-7-9-15(24)10-8-14)21-22-18(25)11-23-17-6-4-3-5-16(17)20-13(2)19(23)26/h3-10,24H,11H2,1-2H3,(H,22,25)/b21-12+

AuxInfo 1/1/N:18,17,1,2,5,6,3,4,7,8,19,15,13,9,12,10,11,16,14,20,21,23,22,26,25,24/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;;s13;s15;s16;s10d13;w15;s11s14s19;s16s21;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s26;/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;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;4.3118,9.5274,0;-.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;3.8942,3.7659,0;3.8782,9.7762,0;

Duplicates CHEMBL5187840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.sdf

Formula	C₁₉H₁₈N₄O₃
MW	350.38
InChIKey	CRRFUXCLYMKJQR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.3418
PSA	96.58
MR	99.8487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.86669
PM7_Total_Energy_ev	-4206.42929
PM7_Electronic_Energy_ev	-32041.48141
PM7_Dipole_Debye	3.92531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	364.97
PM7_COSMO_Volue_cubic_ang	413.72
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.24378393875116
OPENEYE_Name	~{N}-[(~{E})-1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-2-oxo-quinoxalin-1-yl)acetamide
SMILES	c1ccc2c(c1)nc(c(=O)n2CC(=O)NN=C(c3ccc(cc3)O)C)C
Canonical_SMILES	O=C(Cn1c(=O)c(C)nc2c1cccc2)N/N=C(/c1ccc(cc1)O)C
InChI	1/C19H18N4O3/c1-12(14-7-9-15(24)10-8-14)21-22-18(25)11-23-17-6-4-3-5-16(17)20-13(2)19(23)26/h3-10,24H,11H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H18N4O3/c1-12(14-7-9-15(24)10-8-14)21-22-18(25)11-23-17-6-4-3-5-16(17)20-13(2)19(23)26/h3-10,24H,11H2,1-2H3,(H,22,25)/b21-12+
AuxInfo	1/1/N:18,17,1,2,5,6,3,4,7,8,19,15,13,9,12,10,11,16,14,20,21,23,22,26,25,24/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;;s13;s15;s16;s10d13;w15;s11s14s19;s16s21;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s26;/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;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;4.3118,9.5274,0;-.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;3.8942,3.7659,0;3.8782,9.7762,0;
Duplicates	CHEMBL5187840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187840.sdf