CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194687 (107863)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey YQOYIDOVKCGQTJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

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 -0.87

logP 2.2996

PSA 49.33

MR 52.1435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.70259

PM7_Total_Energy_ev -2284.49378

PM7_Electronic_Energy_ev -11619.53107

PM7_Dipole_Debye 4.86696

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 225.42

PM7_COSMO_Volue_cubic_ang 227.34

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.284

PM7_Electronigativity_ev 4.284

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.195819095477387

OPENEYE_Name 3-(4-chloroanilino)propanoic acid

SMILES c1cc(ccc1NCCC(=O)O)Cl

Canonical_SMILES OC(=O)CCNc1ccc(cc1)Cl

InChI 1/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)

AuxInfo 1/1/N:3,4,1,2,8,9,6,5,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:3,4,1,2,8,9,6,5,7,13,10,12,11/E:(1,2)(3,4)/rA:23nCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-1,0;2.5981,-3.5,0;3.4641,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;3.8971,-2.25,0;

Duplicates ChEBI194687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	YQOYIDOVKCGQTJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
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	-0.87
logP	2.2996
PSA	49.33
MR	52.1435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.70259
PM7_Total_Energy_ev	-2284.49378
PM7_Electronic_Energy_ev	-11619.53107
PM7_Dipole_Debye	4.86696
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	225.42
PM7_COSMO_Volue_cubic_ang	227.34
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.284
PM7_Electronigativity_ev	4.284
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.195819095477387
OPENEYE_Name	3-(4-chloroanilino)propanoic acid
SMILES	c1cc(ccc1NCCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCNc1ccc(cc1)Cl
InChI	1/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
AuxInfo	1/1/N:3,4,1,2,8,9,6,5,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:3,4,1,2,8,9,6,5,7,13,10,12,11/E:(1,2)(3,4)/rA:23nCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-1,0;2.5981,-3.5,0;3.4641,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;3.8971,-2.25,0;
Duplicates	ChEBI194687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194687.sdf