CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06458_s0_p0 (5860)

Formula C₁₇H₂₀N₂O

MW 268.36

InChIKey YSGASDXSLKIKOD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.3106

PSA 55.12

MR 80.7151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.83891

PM7_Total_Energy_ev -3025.65626

PM7_Electronic_Energy_ev -22913.72216

PM7_Dipole_Debye 4.00291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 295.21

PM7_COSMO_Volue_cubic_ang 347.55

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 2.4242424242424243

OPENEYE_Name 2-amino-~{N}-[(1~{R})-1-methyl-1,2-diphenyl-ethyl]acetamide

SMILES c1ccc(cc1)CC(c2ccccc2)(C)NC(=O)CN

Canonical_SMILES NCC(=O)N[C@@](c1ccccc1)(Cc1ccccc1)C

InChI 1/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/t17-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,17,18,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s13;s12s14s15;s16;s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;0,2.0104,0;1.75,4.0104,0;-1.5,4.8764,0;0,5.0104,0;0,3.0104,0;-2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.5,5.3764,0;-2.5,4.3764,0;-3.75,5.3094,0;-3.75,4.4434,0;-1.25,3.5774,0;

Duplicates DB06458_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.sdf

Formula	C₁₇H₂₀N₂O
MW	268.36
InChIKey	YSGASDXSLKIKOD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.3106
PSA	55.12
MR	80.7151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.83891
PM7_Total_Energy_ev	-3025.65626
PM7_Electronic_Energy_ev	-22913.72216
PM7_Dipole_Debye	4.00291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	295.21
PM7_COSMO_Volue_cubic_ang	347.55
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	2.4242424242424243
OPENEYE_Name	2-amino-~{N}-[(1~{R})-1-methyl-1,2-diphenyl-ethyl]acetamide
SMILES	c1ccc(cc1)CC(c2ccccc2)(C)NC(=O)CN
Canonical_SMILES	NCC(=O)N[C@@](c1ccccc1)(Cc1ccccc1)C
InChI	1/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/t17-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,17,18,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s13;s12s14s15;s16;s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:;3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;0,2.0104,0;1.75,4.0104,0;-1.5,4.8764,0;0,5.0104,0;0,3.0104,0;-2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.5,5.3764,0;-2.5,4.3764,0;-3.75,5.3094,0;-3.75,4.4434,0;-1.25,3.5774,0;
Duplicates	DB06458_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06458_s0_p0.sdf