CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13455_s0_p0 (11200)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey DAFOCGYVTAOKAJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.9039

PSA 63.32

MR 50.3082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.80617

PM7_Total_Energy_ev -2180.93773

PM7_Electronic_Energy_ev -12267.90092

PM7_Dipole_Debye 3.04938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 213.59

PM7_COSMO_Volue_cubic_ang 226.02

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.4348142138697724

OPENEYE_Name (3~{R})-4-amino-3-phenyl-butanoic acid

SMILES c1ccc(cc1)C(CC(=O)O)CN

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

InChI 1/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s8s9;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;-2.5,4.6264,0;-2.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,3.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;2.25,3.3274,0;-3,2.8944,0;

Duplicates DB13455_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	DAFOCGYVTAOKAJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.9039
PSA	63.32
MR	50.3082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.80617
PM7_Total_Energy_ev	-2180.93773
PM7_Electronic_Energy_ev	-12267.90092
PM7_Dipole_Debye	3.04938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	213.59
PM7_COSMO_Volue_cubic_ang	226.02
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.4348142138697724
OPENEYE_Name	(3~{R})-4-amino-3-phenyl-butanoic acid
SMILES	c1ccc(cc1)C(CC(=O)O)CN
Canonical_SMILES	NC[C@@H](c1ccccc1)CC(=O)O
InChI	1/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s8s9;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;-2.5,4.6264,0;-2.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,3.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;2.25,3.3274,0;-3,2.8944,0;
Duplicates	DB13455_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13455_s0_p0.sdf