CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47069_p7 (13752)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey NIGWMJHCCYYCSF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.5776

PSA 64.94

MR 51.7689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.87476

PM7_Total_Energy_ev -2283.51839

PM7_Electronic_Energy_ev -12062.7449

PM7_Dipole_Debye 9.21769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 216.76

PM7_COSMO_Volue_cubic_ang 229.14

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.2311024283206553

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-chlorophenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])Cl

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccc(cc1)Cl

InChI 1/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23cCCCCCCCCCN+OO-ClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI47069_p7;ChEBI110187_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	NIGWMJHCCYYCSF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.5776
PSA	64.94
MR	51.7689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.87476
PM7_Total_Energy_ev	-2283.51839
PM7_Electronic_Energy_ev	-12062.7449
PM7_Dipole_Debye	9.21769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	216.76
PM7_COSMO_Volue_cubic_ang	229.14
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.2311024283206553
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-chlorophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])Cl
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccc(cc1)Cl
InChI	1/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23cCCCCCCCCCN+OO-ClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI47069_p7;ChEBI110187_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47069_p7.sdf