CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01954_s0 (2196)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey HJORMJIFDVBMOB-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.9489

PSA 47.56

MR 80.7297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.27534

PM7_Total_Energy_ev -3320.69782

PM7_Electronic_Energy_ev -24320.03758

PM7_Dipole_Debye 6.3265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 306.12

PM7_COSMO_Volue_cubic_ang 345.09

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.201752832219327

OPENEYE_Name (4~{R})-4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one

SMILES c1cc(c(cc1C2CC(=O)NC2)OC3CCCC3)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1

InChI 1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:16,9,10,11,12,1,2,3,8,13,4,14,15,5,6,7,17,18,20,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s9;s10;;s4s8s13;s11s12;;s7s13;d7;s6s15;s5s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:3.3841,.3745,0;4.3628,.1693,0;3.0231,-1.3227,0;2.7127,-.3666,0;4.6733,-.7868,0;4.005,-1.5376,0;-.3065,.9518,0;;6.5249,-4.3914,0;7.3363,-3.8042,0;5.7145,-3.8032,0;7.0258,-2.8489,0;1.3133,.9518,0;1.0015,0,0;6.0256,-2.8528,0;6.3191,-.2469,0;.5008,1.5426,0;-1.2577,1.2604,0;4.3139,-2.4887,0;5.652,-.9919,0;3.2297,.8501,0;4.6969,.5413,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;6.8591,-4.7634,0;6.1903,-4.7629,0;7.7932,-3.601,0;7.5858,-4.2375,0;5.4643,-4.2361,0;5.258,-3.5993,0;6.9723,-2.3518,0;7.5148,-2.7443,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;6.0769,-2.3554,0;5.9466,.0866,0;6.6916,-.5805,0;6.6526,.1256,0;.5,2.0426,0;

Duplicates DB01954_s0;DB03606;DB04149

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	HJORMJIFDVBMOB-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.9489
PSA	47.56
MR	80.7297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.27534
PM7_Total_Energy_ev	-3320.69782
PM7_Electronic_Energy_ev	-24320.03758
PM7_Dipole_Debye	6.3265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	306.12
PM7_COSMO_Volue_cubic_ang	345.09
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.201752832219327
OPENEYE_Name	(4~{R})-4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one
SMILES	c1cc(c(cc1C2CC(=O)NC2)OC3CCCC3)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1
InChI	1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:16,9,10,11,12,1,2,3,8,13,4,14,15,5,6,7,17,18,20,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s9;s10;;s4s8s13;s11s12;;s7s13;d7;s6s15;s5s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:3.3841,.3745,0;4.3628,.1693,0;3.0231,-1.3227,0;2.7127,-.3666,0;4.6733,-.7868,0;4.005,-1.5376,0;-.3065,.9518,0;;6.5249,-4.3914,0;7.3363,-3.8042,0;5.7145,-3.8032,0;7.0258,-2.8489,0;1.3133,.9518,0;1.0015,0,0;6.0256,-2.8528,0;6.3191,-.2469,0;.5008,1.5426,0;-1.2577,1.2604,0;4.3139,-2.4887,0;5.652,-.9919,0;3.2297,.8501,0;4.6969,.5413,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;6.8591,-4.7634,0;6.1903,-4.7629,0;7.7932,-3.601,0;7.5858,-4.2375,0;5.4643,-4.2361,0;5.258,-3.5993,0;6.9723,-2.3518,0;7.5148,-2.7443,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;6.0769,-2.3554,0;5.9466,.0866,0;6.6916,-.5805,0;6.6526,.1256,0;.5,2.0426,0;
Duplicates	DB01954_s0;DB03606;DB04149
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01954_s0.sdf