CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09011 (8653)

Formula C₁₀H₁₂ClNO

MW 197.66

InChIKey JPYQFYIEOUVJDU-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.3226

PSA 29.1

MR 53.6267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.35894

PM7_Total_Energy_ev -2139.10575

PM7_Electronic_Energy_ev -11667.40258

PM7_Dipole_Debye 3.89516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 232.87

PM7_COSMO_Volue_cubic_ang 240.34

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 2.5501383900928793

OPENEYE_Name ~{N}-benzyl-3-chloro-propanamide

SMILES c1ccc(cc1)CNC(=O)CCCl

Canonical_SMILES ClCCC(=O)NCc1ccccc1

InChI 1/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,10,8,6,7,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s7s8;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;0,4.0104,0;-1.7321,4.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;.433,4.2604,0;

Duplicates DB09011

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.sdf

Formula	C₁₀H₁₂ClNO
MW	197.66
InChIKey	JPYQFYIEOUVJDU-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.3226
PSA	29.1
MR	53.6267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.35894
PM7_Total_Energy_ev	-2139.10575
PM7_Electronic_Energy_ev	-11667.40258
PM7_Dipole_Debye	3.89516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	232.87
PM7_COSMO_Volue_cubic_ang	240.34
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	2.5501383900928793
OPENEYE_Name	~{N}-benzyl-3-chloro-propanamide
SMILES	c1ccc(cc1)CNC(=O)CCCl
Canonical_SMILES	ClCCC(=O)NCc1ccccc1
InChI	1/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,10,8,6,7,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s7s8;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;0,4.0104,0;-1.7321,4.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;.433,4.2604,0;
Duplicates	DB09011
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09011.sdf