CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06838_p0 (6151)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey VSDUZFOSJDMAFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.4297

PSA 52.32

MR 49.8214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.1963

PM7_Total_Energy_ev -2180.40125

PM7_Electronic_Energy_ev -12409.06773

PM7_Dipole_Debye 3.45882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 216.27

PM7_COSMO_Volue_cubic_ang 232.95

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.3353535353535353

OPENEYE_Name methyl (2~{S})-2-amino-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OC)N

Canonical_SMILES COC(=O)[C@H](Cc1ccccc1)N

InChI 1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3

InChI_3D 1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s10;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-2.5,3.1444,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,3.6444,0;-3,3.1444,0;-2.5,2.6444,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;

Duplicates DB06838_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	VSDUZFOSJDMAFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.4297
PSA	52.32
MR	49.8214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.1963
PM7_Total_Energy_ev	-2180.40125
PM7_Electronic_Energy_ev	-12409.06773
PM7_Dipole_Debye	3.45882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	216.27
PM7_COSMO_Volue_cubic_ang	232.95
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.3353535353535353
OPENEYE_Name	methyl (2~{S})-2-amino-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OC)N
Canonical_SMILES	COC(=O)[C@H](Cc1ccccc1)N
InChI	1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3
InChI_3D	1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s10;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-2.5,3.1444,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,3.6444,0;-3,3.1444,0;-2.5,2.6444,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;
Duplicates	DB06838_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p0.sdf