CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180523_p7 (96339)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey CVZZNRXMDCOHBG-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 -58.56343

PM7_Total_Energy_ev -2283.61672

PM7_Electronic_Energy_ev -12331.16565

PM7_Dipole_Debye 11.15564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 211.24

PM7_COSMO_Volue_cubic_ang 225.11

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.2148202396411287

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

SMILES c1ccc(c(c1)CC(C(=O)[O-])[NH3+])Cl

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1Cl)[NH3+]

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

InChI_3D 1S/C9H10ClNO2/c10-7-4-2-1-3-6(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:(12,13)/F:m/E:m/rA:23cCCCCCCCCCN+OO-ClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;4.0999,1.6271,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;

Duplicates ChEBI180523_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	CVZZNRXMDCOHBG-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	-58.56343
PM7_Total_Energy_ev	-2283.61672
PM7_Electronic_Energy_ev	-12331.16565
PM7_Dipole_Debye	11.15564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	211.24
PM7_COSMO_Volue_cubic_ang	225.11
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.2148202396411287
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-chlorophenyl)propanoate
SMILES	c1ccc(c(c1)CC(C(=O)[O-])[NH3+])Cl
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1Cl)[NH3+]
InChI	1/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C9H10ClNO2/c10-7-4-2-1-3-6(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:(12,13)/F:m/E:m/rA:23cCCCCCCCCCN+OO-ClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;4.0999,1.6271,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;
Duplicates	ChEBI180523_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180523_p7.sdf