CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06264_s0_p0 (5764)

Formula C₁₆H₂₃NO

MW 245.36

InChIKey FSKFPVLPFLJRQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.2376

PSA 20.31

MR 79.9485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.9863

PM7_Total_Energy_ev -2757.4025

PM7_Electronic_Energy_ev -19990.71137

PM7_Dipole_Debye 4.33349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 294.95

PM7_COSMO_Volue_cubic_ang 330.28

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.5371610354885754

OPENEYE_Name (2~{R})-2-methyl-3-(1-piperidyl)-1-(p-tolyl)propan-1-one

SMILES c1cc(ccc1C(=O)C(C)CN2CCCCC2)C

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C)CN1CCCCC1

InChI 1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3

InChI_3D 1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:13,14,8,9,10,3,4,1,2,11,12,15,6,16,5,7,17,18/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s7s14s15;s11s12s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-1.7306,5.0079,0;-.8631,6.5104,0;-2.6012,5.5105,0;-1.7337,7.013,0;-.866,5.5104,0;-2.6071,6.5156,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,7.0156,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;.866,5.5104,0;-1.7299,4.5079,0;-.4297,6.7598,0;-3.0334,5.2592,0;-1.7322,7.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7231,6.5826,0;-3.2231,7.4486,0;-3.9061,7.2656,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;

Duplicates DB06264_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.sdf

Formula	C₁₆H₂₃NO
MW	245.36
InChIKey	FSKFPVLPFLJRQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.2376
PSA	20.31
MR	79.9485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.9863
PM7_Total_Energy_ev	-2757.4025
PM7_Electronic_Energy_ev	-19990.71137
PM7_Dipole_Debye	4.33349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	294.95
PM7_COSMO_Volue_cubic_ang	330.28
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.5371610354885754
OPENEYE_Name	(2~{R})-2-methyl-3-(1-piperidyl)-1-(p-tolyl)propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)CN2CCCCC2)C
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C)CN1CCCCC1
InChI	1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
InChI_3D	1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:13,14,8,9,10,3,4,1,2,11,12,15,6,16,5,7,17,18/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s7s14s15;s11s12s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-1.7306,5.0079,0;-.8631,6.5104,0;-2.6012,5.5105,0;-1.7337,7.013,0;-.866,5.5104,0;-2.6071,6.5156,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,7.0156,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;.866,5.5104,0;-1.7299,4.5079,0;-.4297,6.7598,0;-3.0334,5.2592,0;-1.7322,7.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7231,6.5826,0;-3.2231,7.4486,0;-3.9061,7.2656,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;
Duplicates	DB06264_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p0.sdf