CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185092_t0 (2526850)

Formula C₁₉H₁₅N₅O₄

MW 377.36

InChIKey DJDVZJIPFHMION-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.97478

PSA 143.26

MR 100.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.54283

PM7_Total_Energy_ev -4645.48658

PM7_Electronic_Energy_ev -37276.93959

PM7_Dipole_Debye 3.38162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 359.46

PM7_COSMO_Volue_cubic_ang 426.21

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -5.419

PM7_Electronigativity_ev 5.419

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.7465630262822147

OPENEYE_Name (~{Z})-2-cyano-3-(3-hydroxy-2-oxo-quinoxalin-1-yl)-3-(4-methoxyphenyl)prop-2-enehydrazide

SMILES C(#N)C(=C(c1ccc(cc1)OC)n2c3ccccc3nc(c2=O)O)C(=O)NN

Canonical_SMILES N#C/C(=C(/n1c(=O)c(O)nc2c1cccc2)c1ccc(cc1)OC)/C(=O)NN

InChI 1/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9H,21H2,1H3,(H,22,26)(H,23,25)/f/h23,26H

InChI_3D 1S/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9H,21H2,1H3,(H,22,26)(H,23,25)/b16-13-

AuxInfo 1/1/N:19,2,3,6,7,4,5,8,9,1,10,13,16,11,12,17,18,14,15,20,23,21,24,22,26,27,25,28/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s1;s10w16;s16;;t1;s11d14;s12s15s17;;s18s23;d15;d18;s14;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s23;s23;s24;s27;/rC:.8645,3.2578,0;;0,1.0057,0;4.1041,5.1415,0;4.9757,3.6412,0;.8679,-.4978,0;.8679,1.5135,0;4.9733,5.6464,0;5.8448,4.1461,0;4.1097,4.1414,0;1.7371,0,0;1.7358,1.0057,0;5.8481,5.1513,0;3.4748,.0022,0;3.4735,1.0079,0;1.7292,3.7601,0;2.5965,3.2624,0;1.7265,4.7601,0;6.7101,6.6536,0;-.0002,2.7555,0;2.6038,-.4989,0;2.6012,1.5124,0;.8565,6.2578,0;.8591,5.2578,0;4.3394,1.5081,0;2.5912,5.2624,0;4.3408,-.4979,0;6.7128,5.6536,0;-.4327,-.2506,0;-.4337,1.2544,0;3.6701,5.3897,0;4.9763,3.1412,0;.8677,-.9978,0;.8679,2.0135,0;4.9705,6.1464,0;6.2778,3.896,0;6.2101,6.6523,0;7.2101,6.6549,0;6.7088,7.1536,0;.4228,6.5066,0;1.2888,6.5089,0;.4268,5.0066,0;4.7738,-.248,0;

Duplicates CHEMBL5185092_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.sdf

Formula	C₁₉H₁₅N₅O₄
MW	377.36
InChIKey	DJDVZJIPFHMION-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.97478
PSA	143.26
MR	100.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.54283
PM7_Total_Energy_ev	-4645.48658
PM7_Electronic_Energy_ev	-37276.93959
PM7_Dipole_Debye	3.38162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	359.46
PM7_COSMO_Volue_cubic_ang	426.21
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-5.419
PM7_Electronigativity_ev	5.419
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.7465630262822147
OPENEYE_Name	(~{Z})-2-cyano-3-(3-hydroxy-2-oxo-quinoxalin-1-yl)-3-(4-methoxyphenyl)prop-2-enehydrazide
SMILES	C(#N)C(=C(c1ccc(cc1)OC)n2c3ccccc3nc(c2=O)O)C(=O)NN
Canonical_SMILES	N#C/C(=C(/n1c(=O)c(O)nc2c1cccc2)c1ccc(cc1)OC)/C(=O)NN
InChI	1/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9H,21H2,1H3,(H,22,26)(H,23,25)/f/h23,26H
InChI_3D	1S/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9H,21H2,1H3,(H,22,26)(H,23,25)/b16-13-
AuxInfo	1/1/N:19,2,3,6,7,4,5,8,9,1,10,13,16,11,12,17,18,14,15,20,23,21,24,22,26,27,25,28/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s1;s10w16;s16;;t1;s11d14;s12s15s17;;s18s23;d15;d18;s14;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s23;s23;s24;s27;/rC:.8645,3.2578,0;;0,1.0057,0;4.1041,5.1415,0;4.9757,3.6412,0;.8679,-.4978,0;.8679,1.5135,0;4.9733,5.6464,0;5.8448,4.1461,0;4.1097,4.1414,0;1.7371,0,0;1.7358,1.0057,0;5.8481,5.1513,0;3.4748,.0022,0;3.4735,1.0079,0;1.7292,3.7601,0;2.5965,3.2624,0;1.7265,4.7601,0;6.7101,6.6536,0;-.0002,2.7555,0;2.6038,-.4989,0;2.6012,1.5124,0;.8565,6.2578,0;.8591,5.2578,0;4.3394,1.5081,0;2.5912,5.2624,0;4.3408,-.4979,0;6.7128,5.6536,0;-.4327,-.2506,0;-.4337,1.2544,0;3.6701,5.3897,0;4.9763,3.1412,0;.8677,-.9978,0;.8679,2.0135,0;4.9705,6.1464,0;6.2778,3.896,0;6.2101,6.6523,0;7.2101,6.6549,0;6.7088,7.1536,0;.4228,6.5066,0;1.2888,6.5089,0;.4268,5.0066,0;4.7738,-.248,0;
Duplicates	CHEMBL5185092_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t0.sdf