CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195037 (108235)

Formula C₈H₇Cl₂NO

MW 204.06

InChIKey SCYGGCAQZFJGRF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

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 2.55

logP 3.0248

PSA 29.1

MR 50.7747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.05471

PM7_Total_Energy_ev -2092.84424

PM7_Electronic_Energy_ev -10294.91857

PM7_Dipole_Debye 4.6079

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 212.27

PM7_COSMO_Volue_cubic_ang 215.11

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.9237234949541815

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)acetamide

SMILES c1cc(c(cc1NC(=O)C)Cl)Cl

Canonical_SMILES CC(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,7,4,5,6,11,12,9,10/F:m/rA:19nCCCCCCCCNOClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;3.2456,-1.881,0;2.3818,-.3797,0;1.5136,-1.8784,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;2.8151,-.1303,0;

Duplicates ChEBI195037

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.sdf

Formula	C₈H₇Cl₂NO
MW	204.06
InChIKey	SCYGGCAQZFJGRF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
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	2.55
logP	3.0248
PSA	29.1
MR	50.7747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.05471
PM7_Total_Energy_ev	-2092.84424
PM7_Electronic_Energy_ev	-10294.91857
PM7_Dipole_Debye	4.6079
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	212.27
PM7_COSMO_Volue_cubic_ang	215.11
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.9237234949541815
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)acetamide
SMILES	c1cc(c(cc1NC(=O)C)Cl)Cl
Canonical_SMILES	CC(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,7,4,5,6,11,12,9,10/F:m/rA:19nCCCCCCCCNOClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3803,-1.3797,0;3.2456,-1.881,0;2.3818,-.3797,0;1.5136,-1.8784,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;2.8151,-.1303,0;
Duplicates	ChEBI195037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195037.sdf