CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08508 (8116)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey UAQVHNZEONHPQG-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.2804

PSA 66.4

MR 50.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.28903

PM7_Total_Energy_ev -2449.37861

PM7_Electronic_Energy_ev -13403.02567

PM7_Dipole_Debye 3.0927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 225.62

PM7_COSMO_Volue_cubic_ang 232.9

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 2.9497637065434303

OPENEYE_Name (2~{R})-2-benzamidopropanoic acid

SMILES c1ccc(cc1)C(=O)NC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)NC(=O)c1ccccc1

InChI 1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,6,7,8,11,12,13,14/E:(3,4)(5,6)(13,14)/F:9,1,2,3,4,5,10,6,7,8,11,12,14,13/E:(3,4)(5,6)/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-.366,4.5104,0;-1.299,3.2604,0;0,6.5104,0;

Duplicates DB08508

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	UAQVHNZEONHPQG-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.2804
PSA	66.4
MR	50.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.28903
PM7_Total_Energy_ev	-2449.37861
PM7_Electronic_Energy_ev	-13403.02567
PM7_Dipole_Debye	3.0927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	225.62
PM7_COSMO_Volue_cubic_ang	232.9
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	2.9497637065434303
OPENEYE_Name	(2~{R})-2-benzamidopropanoic acid
SMILES	c1ccc(cc1)C(=O)NC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)NC(=O)c1ccccc1
InChI	1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,6,7,8,11,12,13,14/E:(3,4)(5,6)(13,14)/F:9,1,2,3,4,5,10,6,7,8,11,12,14,13/E:(3,4)(5,6)/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-.366,4.5104,0;-1.299,3.2604,0;0,6.5104,0;
Duplicates	DB08508
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08508.sdf