CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09071 (8718)

Formula C₁₅H₁₉NO₂

MW 245.32

InChIKey PTOIAAWZLUQTIO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.6421

PSA 38.33

MR 70.4817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.29604

PM7_Total_Energy_ev -2875.15566

PM7_Electronic_Energy_ev -20102.30652

PM7_Dipole_Debye 4.21834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 275.71

PM7_COSMO_Volue_cubic_ang 314.92

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.1019477053541737

OPENEYE_Name ~{N}-[[(1~{R},2~{R})-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide

SMILES c1cc(c2c(c1)OCC2)C3CC3CNC(=O)CC

Canonical_SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

InChI 1/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,8,10,9,15,12,4,5,11,6,7,16,17,18/F:m/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;;s8;s4s9;s9s11;;s7s13;s12;s7s15;d7;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;-2.5,-4.7972,0;2.6938,-.3125,0;.5253,-3.1876,0;3.2858,.5023,0;.8671,-2.2478,0;-.1197,-2.4209,0;-4.2314,-5.7982,0;-3.3657,-5.2977,0;-1.6348,-3.2968,0;-2.5005,-3.7972,0;-1.6337,-5.2968,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;.9584,-3.4373,0;.2042,-3.5709,0;3.6573,.8369,0;3.6574,.1677,0;1.3595,-2.3347,0;-.2907,-1.951,0;-4.4817,-5.3654,0;-4.6643,-6.0485,0;-3.9812,-6.2311,0;-3.1155,-5.7306,0;-3.6159,-4.8649,0;-1.3845,-3.7296,0;-1.885,-2.8639,0;-2.9337,-3.5475,0;

Duplicates DB09071

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.sdf

Formula	C₁₅H₁₉NO₂
MW	245.32
InChIKey	PTOIAAWZLUQTIO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.6421
PSA	38.33
MR	70.4817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.29604
PM7_Total_Energy_ev	-2875.15566
PM7_Electronic_Energy_ev	-20102.30652
PM7_Dipole_Debye	4.21834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	275.71
PM7_COSMO_Volue_cubic_ang	314.92
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.1019477053541737
OPENEYE_Name	~{N}-[[(1~{R},2~{R})-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide
SMILES	c1cc(c2c(c1)OCC2)C3CC3CNC(=O)CC
Canonical_SMILES	CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChI	1/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,8,10,9,15,12,4,5,11,6,7,16,17,18/F:m/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;;s8;s4s9;s9s11;;s7s13;s12;s7s15;d7;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;-2.5,-4.7972,0;2.6938,-.3125,0;.5253,-3.1876,0;3.2858,.5023,0;.8671,-2.2478,0;-.1197,-2.4209,0;-4.2314,-5.7982,0;-3.3657,-5.2977,0;-1.6348,-3.2968,0;-2.5005,-3.7972,0;-1.6337,-5.2968,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;.9584,-3.4373,0;.2042,-3.5709,0;3.6573,.8369,0;3.6574,.1677,0;1.3595,-2.3347,0;-.2907,-1.951,0;-4.4817,-5.3654,0;-4.6643,-6.0485,0;-3.9812,-6.2311,0;-3.1155,-5.7306,0;-3.6159,-4.8649,0;-1.3845,-3.7296,0;-1.885,-2.8639,0;-2.9337,-3.5475,0;
Duplicates	DB09071
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09071.sdf