CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08402 (8003)

Formula C₁₈H₁₁Cl₂N₃O₄

MW 404.21

InChIKey VNDRRWBKNSHALL-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.5992

PSA 101.41

MR 99.7415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.74476

PM7_Total_Energy_ev -4632.20079

PM7_Electronic_Energy_ev -33225.49177

PM7_Dipole_Debye 3.97703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 377.4

PM7_COSMO_Volue_cubic_ang 418.54

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.4039337146702557

OPENEYE_Name 2-[(2,4-dichlorobenzoyl)amino]-5-pyrimidin-2-yloxy-benzoic acid

SMILES c1cc(cc(c1C(=O)Nc2ccc(cc2C(=O)O)Oc3ncccn3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)O)Oc1ncccn1

InChI 1/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

AuxInfo 1/1/N:5,4,3,1,2,8,9,7,6,14,13,10,11,15,12,17,18,16,26,27,19,20,21,22,23,24,25/E:(6,7)(21,22)(25,26)/F:5,4,3,1,2,8,9,7,6,14,13,10,11,15,12,17,18,16,26,27,19,20,21,22,24,23,25/E:(6,7)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHH/rB:;d2;d1;;;;d5;s5;s1;s6;s2d11;s3d6;s4d7;s7d10;;s10;s11;s8d16;d9s16;s12s17;d17;d18;s18;s13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s24;/rC:7.8018,-1.5125,0;4.3389,-.5102,0;3.4699,-.005,0;8.6664,-2.015,0;;4.3417,1.495,0;7.7988,-3.5176,0;0,1.0051,0;.8674,-.4976,0;6.9313,-2.0151,0;5.2108,.9899,0;5.205,-.0101,0;3.4668,1.0001,0;8.6693,-3.015,0;6.9254,-3.0203,0;1.7348,1.0051,0;6.0667,-1.5126,0;6.079,1.4861,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;5.1992,-2.0101,0;6.9428,.9824,0;6.0833,2.4861,0;2.6023,1.5026,0;9.5361,-3.5137,0;6.0594,-3.5203,0;7.8024,-1.0125,0;4.3382,-1.0102,0;3.0369,-.2551,0;9.0994,-1.7649,0;-.4327,-.2506,0;4.3446,1.995,0;7.8003,-4.0176,0;-.4337,1.2538,0;.8674,-.9976,0;6.5033,-.2639,0;6.5174,2.7342,0;

Duplicates DB08402

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.sdf

Formula	C₁₈H₁₁Cl₂N₃O₄
MW	404.21
InChIKey	VNDRRWBKNSHALL-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.5992
PSA	101.41
MR	99.7415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.74476
PM7_Total_Energy_ev	-4632.20079
PM7_Electronic_Energy_ev	-33225.49177
PM7_Dipole_Debye	3.97703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	377.4
PM7_COSMO_Volue_cubic_ang	418.54
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.4039337146702557
OPENEYE_Name	2-[(2,4-dichlorobenzoyl)amino]-5-pyrimidin-2-yloxy-benzoic acid
SMILES	c1cc(cc(c1C(=O)Nc2ccc(cc2C(=O)O)Oc3ncccn3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)O)Oc1ncccn1
InChI	1/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
AuxInfo	1/1/N:5,4,3,1,2,8,9,7,6,14,13,10,11,15,12,17,18,16,26,27,19,20,21,22,23,24,25/E:(6,7)(21,22)(25,26)/F:5,4,3,1,2,8,9,7,6,14,13,10,11,15,12,17,18,16,26,27,19,20,21,22,24,23,25/E:(6,7)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHH/rB:;d2;d1;;;;d5;s5;s1;s6;s2d11;s3d6;s4d7;s7d10;;s10;s11;s8d16;d9s16;s12s17;d17;d18;s18;s13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s24;/rC:7.8018,-1.5125,0;4.3389,-.5102,0;3.4699,-.005,0;8.6664,-2.015,0;;4.3417,1.495,0;7.7988,-3.5176,0;0,1.0051,0;.8674,-.4976,0;6.9313,-2.0151,0;5.2108,.9899,0;5.205,-.0101,0;3.4668,1.0001,0;8.6693,-3.015,0;6.9254,-3.0203,0;1.7348,1.0051,0;6.0667,-1.5126,0;6.079,1.4861,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;5.1992,-2.0101,0;6.9428,.9824,0;6.0833,2.4861,0;2.6023,1.5026,0;9.5361,-3.5137,0;6.0594,-3.5203,0;7.8024,-1.0125,0;4.3382,-1.0102,0;3.0369,-.2551,0;9.0994,-1.7649,0;-.4327,-.2506,0;4.3446,1.995,0;7.8003,-4.0176,0;-.4337,1.2538,0;.8674,-.9976,0;6.5033,-.2639,0;6.5174,2.7342,0;
Duplicates	DB08402
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08402.sdf