CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01793_t0 (2021)

Formula C₁₇H₁₀Cl₂N₂O₄

MW 377.18

InChIKey ONVZFCHLOZUXRP-OOPQEEFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.573

PSA 95.5

MR 96.9557

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.82502

PM7_Total_Energy_ev -4309.7949

PM7_Electronic_Energy_ev -31485.16269

PM7_Dipole_Debye 4.69033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.938

PM7_COSMO_Area_square_ang 324.55

PM7_COSMO_Volue_cubic_ang 396.16

PM7_Electron_Affinity_ev 1.938

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 4.278756295333242

OPENEYE_Name 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid

SMILES c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl

Canonical_SMILES Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O

InChI 1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)/f/h20-21,24H

InChI_3D 1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,22,23/E:(24,25)/F:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,23,22/rA:35nCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d7;d4s6;s5d9;s8;d13;s13;s14;s9;s15s16;s10s14;d15;d16;d17;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s23;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;3.7341,.2854,0;-1.7695,-2.429,0;4.734,.3892,0;-.1825,-1.7277,0;3.9134,-1.4404,0;-.5888,-.8082,0;4.9132,-1.3365,0;3.3289,-.6289,0;-.7708,-2.5427,0;5.3286,-.4212,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.4977,-2.1479,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.0871,-3.0598,0;6.4926,-2.0475,0;-.3666,-3.4574,0;6.3232,-.3178,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;3.4401,.6898,0;-2.0657,-2.8318,0;4.9365,.8464,0;.3147,-1.7798,0;3.7088,-1.8966,0;.5,2.0426,0;1.3844,-1.2663,0;6.7848,-2.4533,0;

Duplicates DB01793_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.sdf

Formula	C₁₇H₁₀Cl₂N₂O₄
MW	377.18
InChIKey	ONVZFCHLOZUXRP-OOPQEEFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.573
PSA	95.5
MR	96.9557
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.82502
PM7_Total_Energy_ev	-4309.7949
PM7_Electronic_Energy_ev	-31485.16269
PM7_Dipole_Debye	4.69033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.938
PM7_COSMO_Area_square_ang	324.55
PM7_COSMO_Volue_cubic_ang	396.16
PM7_Electron_Affinity_ev	1.938
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	4.278756295333242
OPENEYE_Name	2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid
SMILES	c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl
Canonical_SMILES	Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O
InChI	1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)/f/h20-21,24H
InChI_3D	1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,22,23/E:(24,25)/F:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,23,22/rA:35nCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d7;d4s6;s5d9;s8;d13;s13;s14;s9;s15s16;s10s14;d15;d16;d17;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;s23;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;3.7341,.2854,0;-1.7695,-2.429,0;4.734,.3892,0;-.1825,-1.7277,0;3.9134,-1.4404,0;-.5888,-.8082,0;4.9132,-1.3365,0;3.3289,-.6289,0;-.7708,-2.5427,0;5.3286,-.4212,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.4977,-2.1479,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.0871,-3.0598,0;6.4926,-2.0475,0;-.3666,-3.4574,0;6.3232,-.3178,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;3.4401,.6898,0;-2.0657,-2.8318,0;4.9365,.8464,0;.3147,-1.7798,0;3.7088,-1.8966,0;.5,2.0426,0;1.3844,-1.2663,0;6.7848,-2.4533,0;
Duplicates	DB01793_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t0.sdf