CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1475 (355)

Formula C₁₃H₁₀ClNO₂

MW 247.68

InChIKey GOCQZGNVXYJCIZ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.3709

PSA 49.33

MR 67.6892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.03492

PM7_Total_Energy_ev -2775.2855

PM7_Electronic_Energy_ev -16533.966

PM7_Dipole_Debye 5.29857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 259.45

PM7_COSMO_Volue_cubic_ang 272.18

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.2777641857037585

OPENEYE_Name 3-chloro-2-hydroxy-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2cccc(c2O)Cl

Canonical_SMILES O=C(c1cccc(c1O)Cl)Nc1ccccc1

InChI 1/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)/f/h15H

InChI_3D 1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,10,9,12,11,13,17,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;d8s11;s9;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7357,6.0117,0;-1.7314,5.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8659,6.5156,0;-.866,4.5104,0;0,2.0104,0;.0038,5.0143,0;.0082,6.0194,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;.869,4.513,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,6.2604,0;-2.164,4.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8681,7.0156,0;.433,3.2604,0;1.3024,4.7623,0;

Duplicates ChEBI1475

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.sdf

Formula	C₁₃H₁₀ClNO₂
MW	247.68
InChIKey	GOCQZGNVXYJCIZ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.3709
PSA	49.33
MR	67.6892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.03492
PM7_Total_Energy_ev	-2775.2855
PM7_Electronic_Energy_ev	-16533.966
PM7_Dipole_Debye	5.29857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	259.45
PM7_COSMO_Volue_cubic_ang	272.18
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.2777641857037585
OPENEYE_Name	3-chloro-2-hydroxy-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2cccc(c2O)Cl
Canonical_SMILES	O=C(c1cccc(c1O)Cl)Nc1ccccc1
InChI	1/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)/f/h15H
InChI_3D	1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,10,9,12,11,13,17,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;d8s11;s9;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7357,6.0117,0;-1.7314,5.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8659,6.5156,0;-.866,4.5104,0;0,2.0104,0;.0038,5.0143,0;.0082,6.0194,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;.869,4.513,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,6.2604,0;-2.164,4.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8681,7.0156,0;.433,3.2604,0;1.3024,4.7623,0;
Duplicates	ChEBI1475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1475.sdf