CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177645 (93909)

Formula C₉H₉ClN₂O₃

MW 228.63

InChIKey JFZGBMJPJZDNNT-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.357

PSA 78.43

MR 52.9864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.71252

PM7_Total_Energy_ev -2751.10118

PM7_Electronic_Energy_ev -14893.26482

PM7_Dipole_Debye 3.36769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 238.87

PM7_COSMO_Volue_cubic_ang 244.92

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.463059578451504

OPENEYE_Name 4-chloro-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]benzamide

SMILES c1cc(ccc1C(=O)NCC(=O)NO)Cl

Canonical_SMILES ONC(=O)CNC(=O)c1ccc(cc1)Cl

InChI 1/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,15,10,11,13,12,14/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCCNNOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s9;s8;d7;d8;s11;s6;s1;s2;s3;s4;s9;s9;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;0,-4,0;1.7321,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;2.1651,-3.75,0;2.1651,-5.25,0;

Duplicates ChEBI177645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.sdf

Formula	C₉H₉ClN₂O₃
MW	228.63
InChIKey	JFZGBMJPJZDNNT-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.357
PSA	78.43
MR	52.9864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.71252
PM7_Total_Energy_ev	-2751.10118
PM7_Electronic_Energy_ev	-14893.26482
PM7_Dipole_Debye	3.36769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	238.87
PM7_COSMO_Volue_cubic_ang	244.92
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.463059578451504
OPENEYE_Name	4-chloro-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)CNC(=O)c1ccc(cc1)Cl
InChI	1/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,15,10,11,13,12,14/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCCNNOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s9;s8;d7;d8;s11;s6;s1;s2;s3;s4;s9;s9;s10;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;0,-4,0;1.7321,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;2.1651,-3.75,0;2.1651,-5.25,0;
Duplicates	ChEBI177645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177645.sdf