CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49597_p0 (14259)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey JJDJLFDGCUYZMN-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 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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP 1.9947

PSA 63.32

MR 50.5112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.01398

PM7_Total_Energy_ev -2284.41883

PM7_Electronic_Energy_ev -12274.66758

PM7_Dipole_Debye 3.34439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 216.82

PM7_COSMO_Volue_cubic_ang 231.85

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 2.813309896109403

OPENEYE_Name (2~{S})-2-amino-3-(3-chlorophenyl)propanoic acid

SMILES c1cc(cc(c1)Cl)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)Cl)N

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

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

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(12,13)/F:1,2,3,4,8,5,6,9,7,13,10,12,11/rA:23cCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;1.0968,-1.3689,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;.8462,-1.8015,0;

Duplicates ChEBI49597_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	JJDJLFDGCUYZMN-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	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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	1.9947
PSA	63.32
MR	50.5112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.01398
PM7_Total_Energy_ev	-2284.41883
PM7_Electronic_Energy_ev	-12274.66758
PM7_Dipole_Debye	3.34439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	216.82
PM7_COSMO_Volue_cubic_ang	231.85
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	2.813309896109403
OPENEYE_Name	(2~{S})-2-amino-3-(3-chlorophenyl)propanoic acid
SMILES	c1cc(cc(c1)Cl)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)Cl)N
InChI	1/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(12,13)/F:1,2,3,4,8,5,6,9,7,13,10,12,11/rA:23cCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;1.0968,-1.3689,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;.8462,-1.8015,0;
Duplicates	ChEBI49597_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p0.sdf