CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196850_t0 (2539690)

Formula C₂₄H₁₉N₃O₄

MW 413.43

InChIKey WGRLHBRNPUQTHC-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.1346

PSA 104.05

MR 118.895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.73449

PM7_Total_Energy_ev -4943.25649

PM7_Electronic_Energy_ev -40157.6728

PM7_Dipole_Debye 7.96894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 419.14

PM7_COSMO_Volue_cubic_ang 472.74

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.6641607142857144

OPENEYE_Name 4-methoxy-~{N}-[3-[(2~{E})-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetyl]phenyl]benzamide

SMILES c1ccc2c(c1)NC(=CC(=O)c3cccc(c3)NC(=O)c4ccc(cc4)OC)C(=O)N2

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)/C=c1/[nH]c2ccccc2[nH]c1=O

InChI 1/C24H19N3O4/c1-31-18-11-9-15(10-12-18)23(29)25-17-6-4-5-16(13-17)22(28)14-21-24(30)27-20-8-3-2-7-19(20)26-21/h2-14,26H,1H3,(H,25,29)(H,27,30)/f/h25,27H

InChI_3D 1S/C24H19N3O4/c1-31-18-11-9-15(10-12-18)23(29)25-17-6-4-5-16(13-17)22(28)14-21-24(30)27-20-8-3-2-7-19(20)26-21/h2-14,26H,1H3,(H,25,29)(H,27,30)/b21-14+

AuxInfo 1/1/N:24,1,2,3,4,9,7,8,5,6,10,11,12,21,13,14,17,18,15,16,19,22,23,20,27,25,26,29,30,28,31/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;;s19;w19;s14s21;s13;;s15s19;s16s20;s17s23;d20;d22;d23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s26;s27;/rC:;0,-1.0057,0;6.0699,3.5067,0;5.2062,3.0027,0;10.4116,2.009,0;9.5467,.5049,0;.8679,.5078,0;.8679,-1.5035,0;6.9413,3.0056,0;11.283,1.5079,0;10.4181,.0038,0;6.0764,1.5016,0;9.5479,1.505,0;5.205,2.0027,0;1.7358,0,0;1.7371,-1.0057,0;6.949,2.0005,0;11.2907,.5028,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3391,1.5024,0;8.681,2.0035,0;13.0227,.5057,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8159,1.502,0;4.3408,-1.5036,0;3.473,2.0022,0;8.6793,3.0035,0;12.1576,.0043,0;-.4337,.2487,0;-.4327,-1.2563,0;6.0683,4.0067,0;4.7728,3.252,0;10.4101,2.509,0;9.1138,.2548,0;.8679,1.0078,0;.8677,-2.0035,0;7.3732,3.2576,0;11.7149,1.7599,0;10.4175,-.4962,0;6.0758,1.0016,0;4.7725,.2526,0;12.772,.9383,0;13.4553,.7565,0;13.2735,.0732,0;2.5999,1.0067,0;2.6037,-2.0046,0;7.8167,1.002,0;

Duplicates CHEMBL5196850_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.sdf

Formula	C₂₄H₁₉N₃O₄
MW	413.43
InChIKey	WGRLHBRNPUQTHC-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.1346
PSA	104.05
MR	118.895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.73449
PM7_Total_Energy_ev	-4943.25649
PM7_Electronic_Energy_ev	-40157.6728
PM7_Dipole_Debye	7.96894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	419.14
PM7_COSMO_Volue_cubic_ang	472.74
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.6641607142857144
OPENEYE_Name	4-methoxy-~{N}-[3-[(2~{E})-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetyl]phenyl]benzamide
SMILES	c1ccc2c(c1)NC(=CC(=O)c3cccc(c3)NC(=O)c4ccc(cc4)OC)C(=O)N2
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)/C=c1/[nH]c2ccccc2[nH]c1=O
InChI	1/C24H19N3O4/c1-31-18-11-9-15(10-12-18)23(29)25-17-6-4-5-16(13-17)22(28)14-21-24(30)27-20-8-3-2-7-19(20)26-21/h2-14,26H,1H3,(H,25,29)(H,27,30)/f/h25,27H
InChI_3D	1S/C24H19N3O4/c1-31-18-11-9-15(10-12-18)23(29)25-17-6-4-5-16(13-17)22(28)14-21-24(30)27-20-8-3-2-7-19(20)26-21/h2-14,26H,1H3,(H,25,29)(H,27,30)/b21-14+
AuxInfo	1/1/N:24,1,2,3,4,9,7,8,5,6,10,11,12,21,13,14,17,18,15,16,19,22,23,20,27,25,26,29,30,28,31/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;;s19;w19;s14s21;s13;;s15s19;s16s20;s17s23;d20;d22;d23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s26;s27;/rC:;0,-1.0057,0;6.0699,3.5067,0;5.2062,3.0027,0;10.4116,2.009,0;9.5467,.5049,0;.8679,.5078,0;.8679,-1.5035,0;6.9413,3.0056,0;11.283,1.5079,0;10.4181,.0038,0;6.0764,1.5016,0;9.5479,1.505,0;5.205,2.0027,0;1.7358,0,0;1.7371,-1.0057,0;6.949,2.0005,0;11.2907,.5028,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3391,1.5024,0;8.681,2.0035,0;13.0227,.5057,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8159,1.502,0;4.3408,-1.5036,0;3.473,2.0022,0;8.6793,3.0035,0;12.1576,.0043,0;-.4337,.2487,0;-.4327,-1.2563,0;6.0683,4.0067,0;4.7728,3.252,0;10.4101,2.509,0;9.1138,.2548,0;.8679,1.0078,0;.8677,-2.0035,0;7.3732,3.2576,0;11.7149,1.7599,0;10.4175,-.4962,0;6.0758,1.0016,0;4.7725,.2526,0;12.772,.9383,0;13.4553,.7565,0;13.2735,.0732,0;2.5999,1.0067,0;2.6037,-2.0046,0;7.8167,1.002,0;
Duplicates	CHEMBL5196850_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196850_t0.sdf