CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14754_p0 (12006)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey UCTRAOBQFUDCSR-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.0523

PSA 78.34

MR 52.9178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.13543

PM7_Total_Energy_ev -2380.59598

PM7_Electronic_Energy_ev -13742.33946

PM7_Dipole_Debye 1.78589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 235.49

PM7_COSMO_Volue_cubic_ang 245.87

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 2.329762656282025

OPENEYE_Name [(2~{R})-2-amino-3-phenyl-propyl] carbamate

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

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

InChI 1/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/f/h12H2

InChI_3D 1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s8s9;s7;s10;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;-1,4.0104,0;-1.7321,6.0104,0;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;-1.299,7.7604,0;-.433,7.7604,0;-1.25,3.5774,0;-1.25,4.4434,0;

Duplicates DB14754_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	UCTRAOBQFUDCSR-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.0523
PSA	78.34
MR	52.9178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.13543
PM7_Total_Energy_ev	-2380.59598
PM7_Electronic_Energy_ev	-13742.33946
PM7_Dipole_Debye	1.78589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	235.49
PM7_COSMO_Volue_cubic_ang	245.87
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	2.329762656282025
OPENEYE_Name	[(2~{R})-2-amino-3-phenyl-propyl] carbamate
SMILES	c1ccc(cc1)CC(COC(=O)N)N
Canonical_SMILES	N[C@H](Cc1ccccc1)COC(=O)N
InChI	1/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/f/h12H2
InChI_3D	1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s8s9;s7;s10;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;-1,4.0104,0;-1.7321,6.0104,0;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;-1.299,7.7604,0;-.433,7.7604,0;-1.25,3.5774,0;-1.25,4.4434,0;
Duplicates	DB14754_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p0.sdf