CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11947_p0 (9667)

Formula C₁₅H₂₃NO₂S

MW 281.41

InChIKey YGKUEOZJFIXDGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.6982

PSA 45.76

MR 82.848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.60309

PM7_Total_Energy_ev -3106.64165

PM7_Electronic_Energy_ev -22335.47532

PM7_Dipole_Debye 6.83455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 315.67

PM7_COSMO_Volue_cubic_ang 350.97

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.531410271015709

OPENEYE_Name 4-(3-methylsulfonylphenyl)-1-propyl-piperidine

SMILES c1cc(cc(c1)S(=O)(=O)C)C2CCN(CC2)CCC

Canonical_SMILES CCCN1CCC(CC1)c1cccc(c1)S(=O)(=O)C

InChI 1/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3

InChI_3D 1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,3,7,8,15,9,10,4,11,5,6,16,17,18,19/E:(7,8)(10,11)(17,18)/CRV:19.6/rA:42nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;;;s12;s14;s9s10s15;;;s6s13d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;.739,-4.9396,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.1407,-3.6582,0;2.0204,-4.3413,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-.321,-.3833,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.2691,-4.7688,0;1.209,-5.1104,0;.5682,-5.4095,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB11947_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.sdf

Formula	C₁₅H₂₃NO₂S
MW	281.41
InChIKey	YGKUEOZJFIXDGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.6982
PSA	45.76
MR	82.848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.60309
PM7_Total_Energy_ev	-3106.64165
PM7_Electronic_Energy_ev	-22335.47532
PM7_Dipole_Debye	6.83455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	315.67
PM7_COSMO_Volue_cubic_ang	350.97
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.531410271015709
OPENEYE_Name	4-(3-methylsulfonylphenyl)-1-propyl-piperidine
SMILES	c1cc(cc(c1)S(=O)(=O)C)C2CCN(CC2)CCC
Canonical_SMILES	CCCN1CCC(CC1)c1cccc(c1)S(=O)(=O)C
InChI	1/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3
InChI_3D	1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,3,7,8,15,9,10,4,11,5,6,16,17,18,19/E:(7,8)(10,11)(17,18)/CRV:19.6/rA:42nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;;;s12;s14;s9s10s15;;;s6s13d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;.739,-4.9396,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.1407,-3.6582,0;2.0204,-4.3413,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-.321,-.3833,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.2691,-4.7688,0;1.209,-5.1104,0;.5682,-5.4095,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB11947_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p0.sdf