CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07818_t1 (7310)

Formula C₉H₇Cl₂NO₂

MW 232.07

InChIKey ZKRWDIVDNVIKQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.219

PSA 46.5

MR 55.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.19992

PM7_Total_Energy_ev -2508.17579

PM7_Electronic_Energy_ev -12762.31165

PM7_Dipole_Debye 1.8125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -1.956

PM7_COSMO_Area_square_ang 235.85

PM7_COSMO_Volue_cubic_ang 247.19

PM7_Electron_Affinity_ev 1.956

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.9495

PM7_Electronigativity_ev 5.9495

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 4.431770408163265

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-oxo-propanamide

SMILES c1cc(cc(c1CCC(=O)N=O)Cl)Cl

Canonical_SMILES O=NC(=O)CCc1ccc(cc1Cl)Cl

InChI 1/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5H,2,4H2

InChI_3D 1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5H,2,4H2

AuxInfo 1/0/N:1,7,2,8,3,4,5,6,9,13,14,10,11,12/rA:21nCCCCCCCCCNOOClClHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s8;s9;d9;d10;s5;s6;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3345,2.4925,0;-3.4729,3.995,0;-5.202,2.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;

Duplicates DB07818_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.sdf

Formula	C₉H₇Cl₂NO₂
MW	232.07
InChIKey	ZKRWDIVDNVIKQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.219
PSA	46.5
MR	55.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.19992
PM7_Total_Energy_ev	-2508.17579
PM7_Electronic_Energy_ev	-12762.31165
PM7_Dipole_Debye	1.8125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-1.956
PM7_COSMO_Area_square_ang	235.85
PM7_COSMO_Volue_cubic_ang	247.19
PM7_Electron_Affinity_ev	1.956
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.9495
PM7_Electronigativity_ev	5.9495
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	4.431770408163265
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-oxo-propanamide
SMILES	c1cc(cc(c1CCC(=O)N=O)Cl)Cl
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1Cl)Cl
InChI	1/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5H,2,4H2
InChI_3D	1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5H,2,4H2
AuxInfo	1/0/N:1,7,2,8,3,4,5,6,9,13,14,10,11,12/rA:21nCCCCCCCCCNOOClClHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;s8;s9;d9;d10;s5;s6;s1;s2;s3;s7;s7;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3345,2.4925,0;-3.4729,3.995,0;-5.202,2.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;
Duplicates	DB07818_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07818_t1.sdf