CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08428_p0 (8028)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey SMZUMFSKQVVOOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.6375

PSA 46.25

MR 49.6982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.26439

PM7_Total_Energy_ev -1912.34585

PM7_Electronic_Energy_ev -11122.59419

PM7_Dipole_Debye 1.41239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 211.19

PM7_COSMO_Volue_cubic_ang 226.46

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 2.197558669734365

OPENEYE_Name (2~{S},3~{S})-3-amino-4-phenyl-butan-2-ol

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

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

InChI 1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3

InChI_3D 1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,10,6,9,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,3.0104,0;0,3.0104,0;1,3.0104,0;2,3.0104,0;1,4.0104,0;2,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;1,2.5104,0;2,3.5104,0;1.433,4.2604,0;.567,4.2604,0;2.433,1.7604,0;

Duplicates DB08428_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	SMZUMFSKQVVOOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.6375
PSA	46.25
MR	49.6982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.26439
PM7_Total_Energy_ev	-1912.34585
PM7_Electronic_Energy_ev	-11122.59419
PM7_Dipole_Debye	1.41239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	211.19
PM7_COSMO_Volue_cubic_ang	226.46
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	2.197558669734365
OPENEYE_Name	(2~{S},3~{S})-3-amino-4-phenyl-butan-2-ol
SMILES	c1ccc(cc1)CC(C(C)O)N
Canonical_SMILES	N[C@H]([C@@H](O)C)Cc1ccccc1
InChI	1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3
InChI_3D	1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,10,6,9,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,3.0104,0;0,3.0104,0;1,3.0104,0;2,3.0104,0;1,4.0104,0;2,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;1,2.5104,0;2,3.5104,0;1.433,4.2604,0;.567,4.2604,0;2.433,1.7604,0;
Duplicates	DB08428_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p0.sdf