CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04029_p0 (4326)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey OBSIQMZKFXFYLV-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.4423

PSA 69.11

MR 46.6368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.36264

PM7_Total_Energy_ev -1935.43698

PM7_Electronic_Energy_ev -10615.8161

PM7_Dipole_Debye 2.94154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 200

PM7_COSMO_Volue_cubic_ang 210

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.2043769653684104

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

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

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

InChI 1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s9;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-1,4.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;1.299,5.2604,0;.866,6.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;

Duplicates DB04029_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	OBSIQMZKFXFYLV-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.4423
PSA	69.11
MR	46.6368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.36264
PM7_Total_Energy_ev	-1935.43698
PM7_Electronic_Energy_ev	-10615.8161
PM7_Dipole_Debye	2.94154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	200
PM7_COSMO_Volue_cubic_ang	210
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.2043769653684104
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N)N
Canonical_SMILES	N[C@H](C(=O)N)Cc1ccccc1
InChI	1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:24cCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s9;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-1,4.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;1.299,5.2604,0;.866,6.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;
Duplicates	DB04029_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p0.sdf