CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2972_s0_p7 (947)

Formula C₁₀H₁₂ClNO₂

MW 213.66

InChIKey KPYSYYIEGFHWSV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

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 1.61

logP 1.1402

PSA 64.94

MR 56.5759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.69428

PM7_Total_Energy_ev -2433.23304

PM7_Electronic_Energy_ev -13919.42125

PM7_Dipole_Debye 8.18901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 227.7

PM7_COSMO_Volue_cubic_ang 243.54

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.9156628901734103

OPENEYE_Name (3~{R})-4-azaniumyl-3-(4-chlorophenyl)butanoate

SMILES c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl

Canonical_SMILES [NH3+]C[C@@H](c1ccc(cc1)Cl)CC(=O)O

InChI 1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h12H

InChI_3D 1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,10,6,7,14,11,12,13/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-ClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s8s9;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-1,0;1,-1,0;-1,-1,0;0,-1,0;-2,-1,0;2.5,-1.866,0;2.5,-.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;-1,-1.5,0;-1,-.5,0;0,-1.5,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;

Duplicates ChEBI2972_s0_p7;ChEBI187893_s0;ChEBI190735_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.sdf

Formula	C₁₀H₁₂ClNO₂
MW	213.66
InChIKey	KPYSYYIEGFHWSV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
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	1.61
logP	1.1402
PSA	64.94
MR	56.5759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.69428
PM7_Total_Energy_ev	-2433.23304
PM7_Electronic_Energy_ev	-13919.42125
PM7_Dipole_Debye	8.18901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	227.7
PM7_COSMO_Volue_cubic_ang	243.54
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.9156628901734103
OPENEYE_Name	(3~{R})-4-azaniumyl-3-(4-chlorophenyl)butanoate
SMILES	c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl
Canonical_SMILES	[NH3+]C[C@@H](c1ccc(cc1)Cl)CC(=O)O
InChI	1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h12H
InChI_3D	1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,10,6,7,14,11,12,13/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-ClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s8s9;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-1,0;1,-1,0;-1,-1,0;0,-1,0;-2,-1,0;2.5,-1.866,0;2.5,-.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;-1,-1.5,0;-1,-.5,0;0,-1.5,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;
Duplicates	ChEBI2972_s0_p7;ChEBI187893_s0;ChEBI190735_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p7.sdf