CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187642_t0 (2529564)

Formula C₁₈H₁₂N₄O₅

MW 364.32

InChIKey UHZYHGWJQBLDDX-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.2463

PSA 137.65

MR 98.1769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.72106

PM7_Total_Energy_ev -4589.67749

PM7_Electronic_Energy_ev -33212.51272

PM7_Dipole_Debye 6.8747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.923

PM7_COSMO_Area_square_ang 353.56

PM7_COSMO_Volue_cubic_ang 389.49

PM7_Electron_Affinity_ev 1.923

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -5.6005

PM7_Electronigativity_ev 5.6005

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 4.2645275662814415

OPENEYE_Name ~{N}-(1~{H}-benzimidazol-2-yl)-2-(8-nitro-2-oxo-chromen-4-yl)acetamide

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)Cc3c4cccc(c4oc(=O)c3)[N+](=O)[O-]

Canonical_SMILES O=C(Cc1cc(=O)oc2c1cccc2[N](=O)O)Nc1nc2c([nH]1)cccc2

InChI 1/C18H12N4O5/c23-15(21-18-19-12-5-1-2-6-13(12)20-18)8-10-9-16(24)27-17-11(10)4-3-7-14(17)22(25)26/h1-7,9H,8H2,(H2,19,20,21,23)/f/h19,21H

InChI_3D 1S/C18H13N4O5/c23-15(21-18-19-12-5-1-2-6-13(12)20-18)8-10-9-16(24)27-17-11(10)4-3-7-14(17)22(25)26/h1-7,9H,8H2,(H,25,26)(H2,19,20,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,14,15,8,9,10,11,17,16,12,13,19,20,21,22,25,24,23,26,27/E:(1,2)(5,6)(12,13)(19,20)(25,26)/F:2,1,3,4,6,5,7,18,14,15,8,10,9,11,17,16,12,13,20,19,21,22,25,24,23,26,27/E:(25,26)/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s8d14;s14;;s15s17;s9d13;s10s13;s13s17;s11;s22;d16;d17;d22;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s20;s21;/rC:;0,1.0058,0;7.2816,3.9724,0;6.7863,3.103,0;.868,-.4979,0;.868,1.5137,0;8.2873,3.9753,0;7.2853,2.2364,0;1.736,-.0013,0;1.736,1.0058,0;8.7979,3.1087,0;8.2922,2.2379,0;3.2858,.5022,0;7.2878,.4963,0;6.7857,1.3684,0;8.2948,.4979,0;4.7857,1.3683,0;5.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;9.7979,3.1118,0;10.2951,3.9794,0;8.7952,-.3679,0;4.2857,2.2343,0;10.3006,2.2474,0;8.7998,1.3715,0;-.4327,-.2506,0;-.4337,1.2545,0;7.0298,4.4044,0;6.2863,3.1019,0;.8677,-.9979,0;.868,2.0137,0;8.5348,4.4097,0;7.0379,.0633,0;5.7858,.8684,0;5.7857,1.8684,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5187642_t0;CHEMBL5187642_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.sdf

Formula	C₁₈H₁₂N₄O₅
MW	364.32
InChIKey	UHZYHGWJQBLDDX-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.2463
PSA	137.65
MR	98.1769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.72106
PM7_Total_Energy_ev	-4589.67749
PM7_Electronic_Energy_ev	-33212.51272
PM7_Dipole_Debye	6.8747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.923
PM7_COSMO_Area_square_ang	353.56
PM7_COSMO_Volue_cubic_ang	389.49
PM7_Electron_Affinity_ev	1.923
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-5.6005
PM7_Electronigativity_ev	5.6005
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	4.2645275662814415
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-2-yl)-2-(8-nitro-2-oxo-chromen-4-yl)acetamide
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)Cc3c4cccc(c4oc(=O)c3)[N+](=O)[O-]
Canonical_SMILES	O=C(Cc1cc(=O)oc2c1cccc2[N](=O)O)Nc1nc2c([nH]1)cccc2
InChI	1/C18H12N4O5/c23-15(21-18-19-12-5-1-2-6-13(12)20-18)8-10-9-16(24)27-17-11(10)4-3-7-14(17)22(25)26/h1-7,9H,8H2,(H2,19,20,21,23)/f/h19,21H
InChI_3D	1S/C18H13N4O5/c23-15(21-18-19-12-5-1-2-6-13(12)20-18)8-10-9-16(24)27-17-11(10)4-3-7-14(17)22(25)26/h1-7,9H,8H2,(H,25,26)(H2,19,20,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,14,15,8,9,10,11,17,16,12,13,19,20,21,22,25,24,23,26,27/E:(1,2)(5,6)(12,13)(19,20)(25,26)/F:2,1,3,4,6,5,7,18,14,15,8,10,9,11,17,16,12,13,20,19,21,22,25,24,23,26,27/E:(25,26)/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;;s8d14;s14;;s15s17;s9d13;s10s13;s13s17;s11;s22;d16;d17;d22;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s20;s21;/rC:;0,1.0058,0;7.2816,3.9724,0;6.7863,3.103,0;.868,-.4979,0;.868,1.5137,0;8.2873,3.9753,0;7.2853,2.2364,0;1.736,-.0013,0;1.736,1.0058,0;8.7979,3.1087,0;8.2922,2.2379,0;3.2858,.5022,0;7.2878,.4963,0;6.7857,1.3684,0;8.2948,.4979,0;4.7857,1.3683,0;5.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;9.7979,3.1118,0;10.2951,3.9794,0;8.7952,-.3679,0;4.2857,2.2343,0;10.3006,2.2474,0;8.7998,1.3715,0;-.4327,-.2506,0;-.4337,1.2545,0;7.0298,4.4044,0;6.2863,3.1019,0;.8677,-.9979,0;.868,2.0137,0;8.5348,4.4097,0;7.0379,.0633,0;5.7858,.8684,0;5.7857,1.8684,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5187642_t0;CHEMBL5187642_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187642_t0.sdf