CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10587 (4765)

Formula C₇H₆ClNO

MW 155.58

InChIKey MJTGQALMWUUPQM-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.1392

PSA 43.09

MR 39.5469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.56455

PM7_Total_Energy_ev -1689.37576

PM7_Electronic_Energy_ev -7630.02178

PM7_Dipole_Debye 5.11491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 174.58

PM7_COSMO_Volue_cubic_ang 172.24

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -5.483

PM7_Electronigativity_ev 5.483

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 3.272729044197692

OPENEYE_Name 3-chlorobenzamide

SMILES c1cc(cc(c1)Cl)C(=O)N

Canonical_SMILES Clc1cccc(c1)C(=O)N

InChI 1/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)/f/h9H2

InChI_3D 1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/F:m/rA:16nCCCCCCCNOClHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates ChEBI10587

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.sdf

Formula	C₇H₆ClNO
MW	155.58
InChIKey	MJTGQALMWUUPQM-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.1392
PSA	43.09
MR	39.5469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.56455
PM7_Total_Energy_ev	-1689.37576
PM7_Electronic_Energy_ev	-7630.02178
PM7_Dipole_Debye	5.11491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	174.58
PM7_COSMO_Volue_cubic_ang	172.24
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-5.483
PM7_Electronigativity_ev	5.483
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	3.272729044197692
OPENEYE_Name	3-chlorobenzamide
SMILES	c1cc(cc(c1)Cl)C(=O)N
Canonical_SMILES	Clc1cccc(c1)C(=O)N
InChI	1/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)/f/h9H2
InChI_3D	1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/F:m/rA:16nCCCCCCCNOClHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;d7;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	ChEBI10587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10587.sdf