CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2972_s0_p0 (946)

Formula C₁₀H₁₂ClNO₂

MW 213.66

InChIKey KPYSYYIEGFHWSV-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.5573

PSA 63.32

MR 55.3182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.06333

PM7_Total_Energy_ev -2434.48633

PM7_Electronic_Energy_ev -13683.28669

PM7_Dipole_Debye 2.49155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 232.78

PM7_COSMO_Volue_cubic_ang 248.42

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.8367247474747477

OPENEYE_Name (3~{R})-4-amino-3-(4-chlorophenyl)butanoic acid

SMILES c1cc(ccc1C(CC(=O)O)CN)Cl

Canonical_SMILES NC[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/h13H

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)/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:1,2,3,4,8,9,5,10,6,7,14,11,13,12/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s8s9;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-1.75,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;-2,-1.75,0;2.5,-2.616,0;2.5,-.884,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.25,0;1,-1.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;-2.25,-2.183,0;-2.25,-1.317,0;3,-.884,0;

Duplicates ChEBI2972_s0_p0;ChEBI190735_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.sdf

Formula	C₁₀H₁₂ClNO₂
MW	213.66
InChIKey	KPYSYYIEGFHWSV-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.5573
PSA	63.32
MR	55.3182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.06333
PM7_Total_Energy_ev	-2434.48633
PM7_Electronic_Energy_ev	-13683.28669
PM7_Dipole_Debye	2.49155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	232.78
PM7_COSMO_Volue_cubic_ang	248.42
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.8367247474747477
OPENEYE_Name	(3~{R})-4-amino-3-(4-chlorophenyl)butanoic acid
SMILES	c1cc(ccc1C(CC(=O)O)CN)Cl
Canonical_SMILES	NC[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/h13H
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)/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:1,2,3,4,8,9,5,10,6,7,14,11,13,12/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s8s9;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-1.75,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;-2,-1.75,0;2.5,-2.616,0;2.5,-.884,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.25,0;1,-1.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;-2.25,-2.183,0;-2.25,-1.317,0;3,-.884,0;
Duplicates	ChEBI2972_s0_p0;ChEBI190735_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2972_s0_p0.sdf