CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07863_t0 (7364)

Formula C₁₃H₉ClN₂O₃

MW 276.68

InChIKey DNTSIBUQMRRYIU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.9881

PSA 78.76

MR 72.9077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.51574

PM7_Total_Energy_ev -3240.14458

PM7_Electronic_Energy_ev -19624.12373

PM7_Dipole_Debye 5.45304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.97

PM7_COSMO_Area_square_ang 275.77

PM7_COSMO_Volue_cubic_ang 294.93

PM7_Electron_Affinity_ev 1.97

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 4.3206178089733

OPENEYE_Name 2-chloro-5-nitro-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

Canonical_SMILES Clc1ccc(cc1C(=O)Nc1ccccc1)[N](=O)O

InChI 1/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)/f/h15H

InChI_3D 1S/C13H10ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,19,14,15,17,16,18/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:28nCCCCCCCCCCCCCNN+O-OOClHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;s10s13;s11;s15;d13;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.875,6.5155,0;-.003,6.0155,0;-1.738,5.0104,0;-.866,4.5104,0;0,2.0104,0;-1.7381,6.0105,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-2.6056,6.5079,0;-3.4701,6.0053,0;-1.7321,3.0104,0;-2.6085,7.5079,0;.8734,4.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8772,7.0155,0;.4286,6.2681,0;-2.1707,4.7598,0;.433,3.2604,0;

Duplicates DB07863_t0;DB07863_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.sdf

Formula	C₁₃H₉ClN₂O₃
MW	276.68
InChIKey	DNTSIBUQMRRYIU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.9881
PSA	78.76
MR	72.9077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.51574
PM7_Total_Energy_ev	-3240.14458
PM7_Electronic_Energy_ev	-19624.12373
PM7_Dipole_Debye	5.45304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.97
PM7_COSMO_Area_square_ang	275.77
PM7_COSMO_Volue_cubic_ang	294.93
PM7_Electron_Affinity_ev	1.97
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	4.3206178089733
OPENEYE_Name	2-chloro-5-nitro-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(cc1C(=O)Nc1ccccc1)[N](=O)O
InChI	1/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)/f/h15H
InChI_3D	1S/C13H10ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,19,14,15,17,16,18/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:28nCCCCCCCCCCCCCNN+O-OOClHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;s10s13;s11;s15;d13;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.875,6.5155,0;-.003,6.0155,0;-1.738,5.0104,0;-.866,4.5104,0;0,2.0104,0;-1.7381,6.0105,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-2.6056,6.5079,0;-3.4701,6.0053,0;-1.7321,3.0104,0;-2.6085,7.5079,0;.8734,4.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8772,7.0155,0;.4286,6.2681,0;-2.1707,4.7598,0;.433,3.2604,0;
Duplicates	DB07863_t0;DB07863_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07863_t0.sdf