CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13096_p0 (10860)

Formula C₁₆H₂₅NS

MW 263.44

InChIKey DKFAAPPUYWQKKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.5773

PSA 31.48

MR 84.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.33586

PM7_Total_Energy_ev -2665.53267

PM7_Electronic_Energy_ev -21987.71085

PM7_Dipole_Debye 0.56548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 278.88

PM7_COSMO_Volue_cubic_ang 343.09

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.243025021543765

OPENEYE_Name 1-[(1~{R},2~{S})-2-methyl-1-(2-thienyl)cyclohexyl]piperidine

SMILES c1cc(sc1)C2(CCCCC2C)N3CCCCC3

Canonical_SMILES C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1

InChI 1/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3

InChI_3D 1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1

AuxInfo 1/0/N:16,7,5,6,8,9,1,10,2,11,12,13,3,14,4,15,17,18/E:(5,6)(11,12)/rA:43cCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;s5;s6;s8;s9;s10;s4s11s14;s14;s12s13s15;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:-3.3298,2.9457,0;-2.443,3.4111,0;-3.1588,1.9605,0;-1.7246,2.7133,0;1.2953,4.5479,0;1.6382,3.6085,0;;-.8675,.4975,0;.8675,.4975,0;.3113,4.7264,0;.9906,2.8398,0;-.8675,1.5027,0;.8675,1.5027,0;-.3363,3.9576,0;0,3.0104,0;-1.4559,5.3026,0;0,2.0104,0;-2.1694,1.8126,0;-3.7783,3.1667,0;-2.3714,3.906,0;-3.5082,1.6028,0;1.2968,5.0479,0;1.7878,4.6342,0;2.0712,3.8585,0;1.9592,3.2252,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7708,3.7102,0;-1.8402,4.9827,0;-1.0716,5.6225,0;-1.7758,5.6869,0;

Duplicates DB13096_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.sdf

Formula	C₁₆H₂₅NS
MW	263.44
InChIKey	DKFAAPPUYWQKKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.5773
PSA	31.48
MR	84.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.33586
PM7_Total_Energy_ev	-2665.53267
PM7_Electronic_Energy_ev	-21987.71085
PM7_Dipole_Debye	0.56548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	278.88
PM7_COSMO_Volue_cubic_ang	343.09
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.243025021543765
OPENEYE_Name	1-[(1~{R},2~{S})-2-methyl-1-(2-thienyl)cyclohexyl]piperidine
SMILES	c1cc(sc1)C2(CCCCC2C)N3CCCCC3
Canonical_SMILES	C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1
InChI	1/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3
InChI_3D	1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
AuxInfo	1/0/N:16,7,5,6,8,9,1,10,2,11,12,13,3,14,4,15,17,18/E:(5,6)(11,12)/rA:43cCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;s5;s6;s8;s9;s10;s4s11s14;s14;s12s13s15;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:-3.3298,2.9457,0;-2.443,3.4111,0;-3.1588,1.9605,0;-1.7246,2.7133,0;1.2953,4.5479,0;1.6382,3.6085,0;;-.8675,.4975,0;.8675,.4975,0;.3113,4.7264,0;.9906,2.8398,0;-.8675,1.5027,0;.8675,1.5027,0;-.3363,3.9576,0;0,3.0104,0;-1.4559,5.3026,0;0,2.0104,0;-2.1694,1.8126,0;-3.7783,3.1667,0;-2.3714,3.906,0;-3.5082,1.6028,0;1.2968,5.0479,0;1.7878,4.6342,0;2.0712,3.8585,0;1.9592,3.2252,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7708,3.7102,0;-1.8402,4.9827,0;-1.0716,5.6225,0;-1.7758,5.6869,0;
Duplicates	DB13096_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p0.sdf