CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194324_p0 (107585)

Formula C₁₃H₁₇ClN₂O₃

MW 284.74

InChIKey MNWDHEYKKMFLQC-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 -1.36

logP 2.2804

PSA 92.42

MR 72.7409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.12446

PM7_Total_Energy_ev -3352.30377

PM7_Electronic_Energy_ev -22597.39131

PM7_Dipole_Debye 3.78585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 301.34

PM7_COSMO_Volue_cubic_ang 336.38

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.807567913491467

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

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(CC)N)Cl

Canonical_SMILES CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Cl)N

InChI 1/C13H17ClN2O3/c1-2-10(15)12(17)16-11(13(18)19)7-8-3-5-9(14)6-4-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C13H17ClN2O3/c1-2-10(15)12(17)16-11(13(18)19)7-8-3-5-9(14)6-4-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1

AuxInfo 1/1/N:9,11,1,2,3,4,10,5,6,12,13,7,8,19,14,15,16,17,18/E:(3,4)(5,6)(18,19)/F:9,11,1,2,3,4,10,5,6,12,13,7,8,19,14,15,16,18,17/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s9;s7s11;s8s10;s12;s7s13;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-3.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-2.5,-2.366,0;0,-2.5,0;-2.067,-4.116,0;-2.933,-4.116,0;-1.25,-1.567,0;2,-1.134,0;

Duplicates ChEBI194324_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.sdf

Formula	C₁₃H₁₇ClN₂O₃
MW	284.74
InChIKey	MNWDHEYKKMFLQC-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	-1.36
logP	2.2804
PSA	92.42
MR	72.7409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.12446
PM7_Total_Energy_ev	-3352.30377
PM7_Electronic_Energy_ev	-22597.39131
PM7_Dipole_Debye	3.78585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	301.34
PM7_COSMO_Volue_cubic_ang	336.38
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.807567913491467
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-aminobutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CC)N)Cl
Canonical_SMILES	CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Cl)N
InChI	1/C13H17ClN2O3/c1-2-10(15)12(17)16-11(13(18)19)7-8-3-5-9(14)6-4-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C13H17ClN2O3/c1-2-10(15)12(17)16-11(13(18)19)7-8-3-5-9(14)6-4-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1
AuxInfo	1/1/N:9,11,1,2,3,4,10,5,6,12,13,7,8,19,14,15,16,17,18/E:(3,4)(5,6)(18,19)/F:9,11,1,2,3,4,10,5,6,12,13,7,8,19,14,15,16,18,17/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s9;s7s11;s8s10;s12;s7s13;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-3.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-2.5,-2.366,0;0,-2.5,0;-2.067,-4.116,0;-2.933,-4.116,0;-1.25,-1.567,0;2,-1.134,0;
Duplicates	ChEBI194324_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194324_p0.sdf