CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04484_p0 (4789)

Formula C₉H₁₃NO

MW 151.21

InChIKey STVVMTBJNDTZBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 0.47

logP 1.249

PSA 46.25

MR 44.8912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.00689

PM7_Total_Energy_ev -1762.26345

PM7_Electronic_Energy_ev -9499.3125

PM7_Dipole_Debye 3.25299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 196.43

PM7_COSMO_Volue_cubic_ang 204.22

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 9.729

PM7_Global_Hardness_ev 4.8645

PM7_Global_Softness_ev 0.20557097337855895

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.216125

PM7_Electrophilicity_ev 2.3342574005550416

OPENEYE_Name (2~{S})-2-amino-3-phenyl-propan-1-ol

SMILES c1ccc(cc1)CC(CO)N

Canonical_SMILES OC[C@H](Cc1ccccc1)N

InChI 1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2

InChI_3D 1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;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;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-.433,6.2604,0;

Duplicates DB04484_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	STVVMTBJNDTZBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	0.47
logP	1.249
PSA	46.25
MR	44.8912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.00689
PM7_Total_Energy_ev	-1762.26345
PM7_Electronic_Energy_ev	-9499.3125
PM7_Dipole_Debye	3.25299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	196.43
PM7_COSMO_Volue_cubic_ang	204.22
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	9.729
PM7_Global_Hardness_ev	4.8645
PM7_Global_Softness_ev	0.20557097337855895
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.216125
PM7_Electrophilicity_ev	2.3342574005550416
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-propan-1-ol
SMILES	c1ccc(cc1)CC(CO)N
Canonical_SMILES	OC[C@H](Cc1ccccc1)N
InChI	1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
InChI_3D	1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;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;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-.433,6.2604,0;
Duplicates	DB04484_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p0.sdf