CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182145_s0 (97388)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey URJSQVJWZNGFOL-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.4438

PSA 92.42

MR 55.2284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.17335

PM7_Total_Energy_ev -2649.4456

PM7_Electronic_Energy_ev -15199.91662

PM7_Dipole_Debye 0.77095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 234.89

PM7_COSMO_Volue_cubic_ang 246.09

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.4569406987894045

OPENEYE_Name (2~{S})-2-[(2-aminobenzoyl)amino]propanoic acid

SMILES c1ccc(c(c1)C(=O)NC(C(=O)O)C)N

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccccc1N)C

InChI 1/C10H12N2O3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H12N2O3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15/E:(14,15)/F:9,1,2,3,4,10,5,6,7,8,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;s7s10;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s11;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9645,1.1275,0;2.9696,2.8625,0;3.467,1.995,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;3.4619,.263,0;4.9645,1.1246,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5358,2.6138,0;3.4033,3.1113,0;2.7209,3.2963,0;3.9008,2.2438,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;5.2132,.6908,0;

Duplicates ChEBI182145_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	URJSQVJWZNGFOL-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.4438
PSA	92.42
MR	55.2284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.17335
PM7_Total_Energy_ev	-2649.4456
PM7_Electronic_Energy_ev	-15199.91662
PM7_Dipole_Debye	0.77095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	234.89
PM7_COSMO_Volue_cubic_ang	246.09
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.4569406987894045
OPENEYE_Name	(2~{S})-2-[(2-aminobenzoyl)amino]propanoic acid
SMILES	c1ccc(c(c1)C(=O)NC(C(=O)O)C)N
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccccc1N)C
InChI	1/C10H12N2O3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H12N2O3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,11H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15/E:(14,15)/F:9,1,2,3,4,10,5,6,7,8,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;s7s10;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s11;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9645,1.1275,0;2.9696,2.8625,0;3.467,1.995,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;3.4619,.263,0;4.9645,1.1246,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5358,2.6138,0;3.4033,3.1113,0;2.7209,3.2963,0;3.9008,2.2438,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;5.2132,.6908,0;
Duplicates	ChEBI182145_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182145_s0.sdf