CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194316_p0 (107579)

Formula C₁₁H₁₃ClN₂O₃

MW 256.69

InChIKey XHHRDKCHXRQUEI-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP 1.5018

PSA 92.42

MR 63.1269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.47398

PM7_Total_Energy_ev -3052.3933

PM7_Electronic_Energy_ev -18345.9488

PM7_Dipole_Debye 4.83905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 273.14

PM7_COSMO_Volue_cubic_ang 292.57

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.5537501071696496

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

SMILES c1cc(ccc1CC(C(=O)NCC(=O)O)N)Cl

Canonical_SMILES N[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/h14-15H

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)/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:1,2,3,4,9,10,5,6,11,8,7,17,12,13,16,15,14/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;0,-1,0;.866,-4.5,0;0,-2,0;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;0,-6,0;1.7321,-6,0;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;.366,-4.5,0;1.366,-4.5,0;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;1.7321,-6.5,0;

Duplicates ChEBI194316_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.sdf

Formula	C₁₁H₁₃ClN₂O₃
MW	256.69
InChIKey	XHHRDKCHXRQUEI-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	1.5018
PSA	92.42
MR	63.1269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.47398
PM7_Total_Energy_ev	-3052.3933
PM7_Electronic_Energy_ev	-18345.9488
PM7_Dipole_Debye	4.83905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	273.14
PM7_COSMO_Volue_cubic_ang	292.57
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.5537501071696496
OPENEYE_Name	2-[[(2~{S})-2-amino-3-(4-chlorophenyl)propanoyl]amino]acetic acid
SMILES	c1cc(ccc1CC(C(=O)NCC(=O)O)N)Cl
Canonical_SMILES	N[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/h14-15H
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)/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:1,2,3,4,9,10,5,6,11,8,7,17,12,13,16,15,14/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;0,-1,0;.866,-4.5,0;0,-2,0;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;0,-6,0;1.7321,-6,0;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;.366,-4.5,0;1.366,-4.5,0;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;1.7321,-6.5,0;
Duplicates	ChEBI194316_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194316_p0.sdf