CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49597_p7 (14260)

Formula C₉H₁₀ClNO₂

MW 199.64

InChIKey JJDJLFDGCUYZMN-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 -56.14432

PM7_Total_Energy_ev -2283.52465

PM7_Electronic_Energy_ev -12122.29284

PM7_Dipole_Debye 10.40365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 216.88

PM7_COSMO_Volue_cubic_ang 229.51

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.211613370733988

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

SMILES c1cc(cc(c1)Cl)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)Cl)[NH3+]

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/h11H

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)/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;;s2d4;d3s4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/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;1.0968,-1.3689,0;2.5956,-2.2371,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;

Duplicates ChEBI49597_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.sdf

Formula	C₉H₁₀ClNO₂
MW	199.64
InChIKey	JJDJLFDGCUYZMN-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	-56.14432
PM7_Total_Energy_ev	-2283.52465
PM7_Electronic_Energy_ev	-12122.29284
PM7_Dipole_Debye	10.40365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	216.88
PM7_COSMO_Volue_cubic_ang	229.51
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.211613370733988
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-chlorophenyl)propanoate
SMILES	c1cc(cc(c1)Cl)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)Cl)[NH3+]
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/h11H
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)/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;;s2d4;d3s4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/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;1.0968,-1.3689,0;2.5956,-2.2371,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;
Duplicates	ChEBI49597_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49597_p7.sdf