CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07910_p0 (7414)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey IFTWVTAUEXLCHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.5674

PSA 66.48

MR 46.053

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.62432

PM7_Total_Energy_ev -2057.68862

PM7_Electronic_Energy_ev -11330.54724

PM7_Dipole_Debye 4.21722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 203.44

PM7_COSMO_Volue_cubic_ang 216.1

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 2.3758455927676185

OPENEYE_Name (2~{S})-2-amino-3-phenyl-propane-1,1-diol

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

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

InChI 1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2

InChI_3D 1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;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;.5,4.0104,0;-.5,5.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;1.25,5.4434,0;.433,6.2604,0;

Duplicates DB07910_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	IFTWVTAUEXLCHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.5674
PSA	66.48
MR	46.053
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.62432
PM7_Total_Energy_ev	-2057.68862
PM7_Electronic_Energy_ev	-11330.54724
PM7_Dipole_Debye	4.21722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	203.44
PM7_COSMO_Volue_cubic_ang	216.1
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	2.3758455927676185
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-propane-1,1-diol
SMILES	c1ccc(cc1)CC(C(O)O)N
Canonical_SMILES	N[C@H](C(O)O)Cc1ccccc1
InChI	1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2
InChI_3D	1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;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;.5,4.0104,0;-.5,5.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;1.25,5.4434,0;.433,6.2604,0;
Duplicates	DB07910_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07910_p0.sdf