CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07819_t1 (7312)

Formula C₉H₈ClNO₂

MW 197.62

InChIKey DOJWMQAWJCRKBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

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 2.47

logP 2.5656

PSA 46.5

MR 50.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.31012

PM7_Total_Energy_ev -2254.65946

PM7_Electronic_Energy_ev -11124.71262

PM7_Dipole_Debye 0.29941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 221.77

PM7_COSMO_Volue_cubic_ang 225.38

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.8775

PM7_Electronigativity_ev 5.8775

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 4.410188465466615

OPENEYE_Name 3-(4-chlorophenyl)-~{N}-oxo-propanamide

SMILES c1cc(ccc1CCC(=O)N=O)Cl

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)Cl

InChI 1/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-2,4-5H,3,6H2

InChI_3D 1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-2,4-5H,3,6H2

AuxInfo 1/0/N:1,2,7,3,4,8,5,6,9,13,10,11,12/E:(1,2)(4,5)/rA:21nCCCCCCCCCNOOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;d9;d10;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;.866,-3.5,0;-.866,-3.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;

Duplicates DB07819_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.sdf

Formula	C₉H₈ClNO₂
MW	197.62
InChIKey	DOJWMQAWJCRKBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
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	2.47
logP	2.5656
PSA	46.5
MR	50.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.31012
PM7_Total_Energy_ev	-2254.65946
PM7_Electronic_Energy_ev	-11124.71262
PM7_Dipole_Debye	0.29941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	221.77
PM7_COSMO_Volue_cubic_ang	225.38
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.8775
PM7_Electronigativity_ev	5.8775
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	4.410188465466615
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-oxo-propanamide
SMILES	c1cc(ccc1CCC(=O)N=O)Cl
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)Cl
InChI	1/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-2,4-5H,3,6H2
InChI_3D	1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-2,4-5H,3,6H2
AuxInfo	1/0/N:1,2,7,3,4,8,5,6,9,13,10,11,12/E:(1,2)(4,5)/rA:21nCCCCCCCCCNOOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;d9;d10;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;.866,-3.5,0;-.866,-3.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;
Duplicates	DB07819_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t1.sdf