CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28435 (8214)

Formula C₇H₅Cl₂NO

MW 190.03

InChIKey JHSPCUHPSIUQRB-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

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 1.95

logP 2.7926

PSA 43.09

MR 44.5569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.6109

PM7_Total_Energy_ev -1942.89833

PM7_Electronic_Energy_ev -9185.30682

PM7_Dipole_Debye 4.80424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 187.81

PM7_COSMO_Volue_cubic_ang 194.9

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -5.574

PM7_Electronigativity_ev 5.574

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 3.3948291083916082

OPENEYE_Name 2,6-dichlorobenzamide

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

Canonical_SMILES NC(=O)c1c(Cl)cccc1Cl

InChI 1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2

InChI_3D 1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)

AuxInfo 1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:16nCCCCCCCNOClClHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;

Duplicates ChEBI28435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.sdf

Formula	C₇H₅Cl₂NO
MW	190.03
InChIKey	JHSPCUHPSIUQRB-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
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	1.95
logP	2.7926
PSA	43.09
MR	44.5569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.6109
PM7_Total_Energy_ev	-1942.89833
PM7_Electronic_Energy_ev	-9185.30682
PM7_Dipole_Debye	4.80424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	187.81
PM7_COSMO_Volue_cubic_ang	194.9
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-5.574
PM7_Electronigativity_ev	5.574
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	3.3948291083916082
OPENEYE_Name	2,6-dichlorobenzamide
SMILES	c1cc(c(c(c1)Cl)C(=O)N)Cl
Canonical_SMILES	NC(=O)c1c(Cl)cccc1Cl
InChI	1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2
InChI_3D	1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
AuxInfo	1/1/N:1,2,3,5,6,4,7,10,11,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:16nCCCCCCCNOClClHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;
Duplicates	ChEBI28435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28435.sdf