CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195946 (2538695)

Formula C₂₁H₁₆N₂O₅

MW 376.37

InChIKey DUDRNIOSRBCEFQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.5195

PSA 97.63

MR 104.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.86665

PM7_Total_Energy_ev -4642.75212

PM7_Electronic_Energy_ev -35498.18468

PM7_Dipole_Debye 7.71282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 367.22

PM7_COSMO_Volue_cubic_ang 414.27

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.424

PM7_Electronigativity_ev 5.424

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.9018270557029178

OPENEYE_Name 4-[(6-methoxy-1,3-dioxo-benzo[de]isoquinolin-2-yl)methyl]benzenecarbohydroxamic acid

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2OC)Cc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1c(=O)c2cccc3c2c(c1=O)ccc3OC

InChI 1/C21H16N2O5/c1-28-17-10-9-16-18-14(17)3-2-4-15(18)20(25)23(21(16)26)11-12-5-7-13(8-6-12)19(24)22-27/h2-10,27H,11H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H16N2O5/c1-28-17-10-9-16-18-14(17)3-2-4-15(18)20(25)23(21(16)26)11-12-5-7-13(8-6-12)19(24)22-27/h2-10,27H,11H2,1H3,(H,22,24)

AuxInfo 1/1/N:20,1,2,3,7,8,5,6,4,9,21,15,14,10,12,13,16,11,19,17,18,23,22,26,24,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;s10;d3s11;s4d11;s5d6;s7d8;s9d10;s12;s13;s14;;s15;s17s18s21;s19;d17;d18;d19;s23;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s27;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.664,6.5224,0;.9291,6.5416,0;2.6528,5.5172,0;.9179,5.5365,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.802,7.0295,0;1.7798,5.0192,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.8131,8.0294,0;1.7295,-2.0004,0;1.7687,4.0192,0;1.7576,3.0193,0;.9527,8.539,0;.0145,3.032,0;3.4979,2.9961,0;2.6846,8.5198,0;.9638,9.5389,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.0994,6.7682,0;.4992,6.797,0;3.0838,5.2637,0;.4815,5.2926,0;3.9121,-.2598,0;1.977,-2.4348,0;1.4819,-1.566,0;1.295,-2.248,0;2.2687,4.0137,0;1.2687,4.0248,0;.5169,8.2938,0;.5336,9.7937,0;

Duplicates CHEMBL5195946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.sdf

Formula	C₂₁H₁₆N₂O₅
MW	376.37
InChIKey	DUDRNIOSRBCEFQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.5195
PSA	97.63
MR	104.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.86665
PM7_Total_Energy_ev	-4642.75212
PM7_Electronic_Energy_ev	-35498.18468
PM7_Dipole_Debye	7.71282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	367.22
PM7_COSMO_Volue_cubic_ang	414.27
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.424
PM7_Electronigativity_ev	5.424
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.9018270557029178
OPENEYE_Name	4-[(6-methoxy-1,3-dioxo-benzo[de]isoquinolin-2-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2OC)Cc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1c(=O)c2cccc3c2c(c1=O)ccc3OC
InChI	1/C21H16N2O5/c1-28-17-10-9-16-18-14(17)3-2-4-15(18)20(25)23(21(16)26)11-12-5-7-13(8-6-12)19(24)22-27/h2-10,27H,11H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H16N2O5/c1-28-17-10-9-16-18-14(17)3-2-4-15(18)20(25)23(21(16)26)11-12-5-7-13(8-6-12)19(24)22-27/h2-10,27H,11H2,1H3,(H,22,24)
AuxInfo	1/1/N:20,1,2,3,7,8,5,6,4,9,21,15,14,10,12,13,16,11,19,17,18,23,22,26,24,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;s10;d3s11;s4d11;s5d6;s7d8;s9d10;s12;s13;s14;;s15;s17s18s21;s19;d17;d18;d19;s23;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s27;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.664,6.5224,0;.9291,6.5416,0;2.6528,5.5172,0;.9179,5.5365,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.802,7.0295,0;1.7798,5.0192,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.8131,8.0294,0;1.7295,-2.0004,0;1.7687,4.0192,0;1.7576,3.0193,0;.9527,8.539,0;.0145,3.032,0;3.4979,2.9961,0;2.6846,8.5198,0;.9638,9.5389,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.0994,6.7682,0;.4992,6.797,0;3.0838,5.2637,0;.4815,5.2926,0;3.9121,-.2598,0;1.977,-2.4348,0;1.4819,-1.566,0;1.295,-2.248,0;2.2687,4.0137,0;1.2687,4.0248,0;.5169,8.2938,0;.5336,9.7937,0;
Duplicates	CHEMBL5195946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195946.sdf