CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194316_p7 (107580)

Formula C₁₁H₁₃ClN₂O₃

MW 256.69

InChIKey XHHRDKCHXRQUEI-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP 0.0847

PSA 94.04

MR 64.3846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.36857

PM7_Total_Energy_ev -3050.41173

PM7_Electronic_Energy_ev -18054.43696

PM7_Dipole_Debye 22.77025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 275.84

PM7_COSMO_Volue_cubic_ang 294.92

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 6.341

PM7_Global_Hardness_ev 3.1705

PM7_Global_Softness_ev 0.31540766440624507

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.792625

PM7_Electrophilicity_ev 3.7903337407349

OPENEYE_Name 2-[[(2~{S})-2-azaniumyl-3-(4-chlorophenyl)propanoyl]amino]acetate

SMILES c1cc(ccc1CC(C(=O)NCC(=O)[O-])[NH3+])Cl

Canonical_SMILES [NH3+][C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)Cl

InChI 1/C11H13ClN2O3/c12-8-3-1-7(2-4-8)5-9(13)11(17)14-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)/f/h13-14H

InChI_3D 1S/C11H13ClN2O3/c12-8-3-1-7(2-4-8)5-9(13)11(17)14-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,11,8,7,17,12,13,15,16,14/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOO-ClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;s7s10;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-4,-2,0;-4,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-1.25,-3.299,0;1.5,-2,0;

Duplicates ChEBI194316_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.sdf

Formula	C₁₁H₁₃ClN₂O₃
MW	256.69
InChIKey	XHHRDKCHXRQUEI-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	0.0847
PSA	94.04
MR	64.3846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.36857
PM7_Total_Energy_ev	-3050.41173
PM7_Electronic_Energy_ev	-18054.43696
PM7_Dipole_Debye	22.77025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	275.84
PM7_COSMO_Volue_cubic_ang	294.92
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	6.341
PM7_Global_Hardness_ev	3.1705
PM7_Global_Softness_ev	0.31540766440624507
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.792625
PM7_Electrophilicity_ev	3.7903337407349
OPENEYE_Name	2-[[(2~{S})-2-azaniumyl-3-(4-chlorophenyl)propanoyl]amino]acetate
SMILES	c1cc(ccc1CC(C(=O)NCC(=O)[O-])[NH3+])Cl
Canonical_SMILES	[NH3+][C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)Cl
InChI	1/C11H13ClN2O3/c12-8-3-1-7(2-4-8)5-9(13)11(17)14-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)/f/h13-14H
InChI_3D	1S/C11H13ClN2O3/c12-8-3-1-7(2-4-8)5-9(13)11(17)14-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,11,8,7,17,12,13,15,16,14/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCN+NOOO-ClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;s7s10;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-4,-2,0;-4,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-1.25,-3.299,0;1.5,-2,0;
Duplicates	ChEBI194316_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p7.sdf