CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35087 (11475)

Formula C₈H₈ClNO

MW 169.61

InChIKey KNVQTRVKSOEHPU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

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 1.93

logP 2.3714

PSA 29.1

MR 45.7647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.5403

PM7_Total_Energy_ev -1839.4059

PM7_Electronic_Energy_ev -9054.54229

PM7_Dipole_Debye 1.6973

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 192.36

PM7_COSMO_Volue_cubic_ang 191.27

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.6519084254301015

OPENEYE_Name ~{N}-(2-chlorophenyl)acetamide

SMILES c1ccc(c(c1)NC(=O)C)Cl

Canonical_SMILES CC(=O)Nc1ccccc1Cl

InChI 1/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,1,4,3,7,6,5,11,9,10/F:m/rA:19nCCCCCCCCNOClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;2.5966,.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.7365,2.5001,0;

Duplicates ChEBI35087

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.sdf

Formula	C₈H₈ClNO
MW	169.61
InChIKey	KNVQTRVKSOEHPU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
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	1.93
logP	2.3714
PSA	29.1
MR	45.7647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.5403
PM7_Total_Energy_ev	-1839.4059
PM7_Electronic_Energy_ev	-9054.54229
PM7_Dipole_Debye	1.6973
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	192.36
PM7_COSMO_Volue_cubic_ang	191.27
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.6519084254301015
OPENEYE_Name	~{N}-(2-chlorophenyl)acetamide
SMILES	c1ccc(c(c1)NC(=O)C)Cl
Canonical_SMILES	CC(=O)Nc1ccccc1Cl
InChI	1/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,4,3,7,6,5,11,9,10/F:m/rA:19nCCCCCCCCNOClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;2.5966,.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.7365,2.5001,0;
Duplicates	ChEBI35087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35087.sdf