CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01520_p0 (1722)

Formula C₁₅H₂₃NS

MW 249.41

InChIKey JUZZEWSCNBCFRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

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 4.71

logP 4.3313

PSA 31.48

MR 79.821

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.99171

PM7_Total_Energy_ev -2515.76609

PM7_Electronic_Energy_ev -19759.98519

PM7_Dipole_Debye 0.44291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 270.56

PM7_COSMO_Volue_cubic_ang 322.77

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.27013857038302

OPENEYE_Name 1-[1-(2-thienyl)cyclohexyl]piperidine

SMILES c1cc(sc1)C2(CCCCC2)N3CCCCC3

Canonical_SMILES C1CCN(CC1)C1(CCCCC1)c1cccs1

InChI 1/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2

InChI_3D 1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2

AuxInfo 1/0/N:5,8,6,7,9,10,1,2,11,12,13,14,3,4,15,16,17/E:(3,4)(5,6)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;s8;s8;s6;s7;s9;s10;s4s11s12;s13s14s15;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.3298,3.6957,0;2.443,4.1611,0;3.1588,2.7105,0;1.7246,3.4633,0;-1.2953,5.2979,0;-.3113,5.4764,0;-1.6382,4.3585,0;;-.8675,.4975,0;.8675,.4975,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;2.1694,2.5626,0;3.7783,3.9167,0;2.3714,4.656,0;3.5082,2.3528,0;-1.7878,5.3842,0;-1.2968,5.7979,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates DB01520_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.sdf

Formula	C₁₅H₂₃NS
MW	249.41
InChIKey	JUZZEWSCNBCFRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
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	4.71
logP	4.3313
PSA	31.48
MR	79.821
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.99171
PM7_Total_Energy_ev	-2515.76609
PM7_Electronic_Energy_ev	-19759.98519
PM7_Dipole_Debye	0.44291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	270.56
PM7_COSMO_Volue_cubic_ang	322.77
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.27013857038302
OPENEYE_Name	1-[1-(2-thienyl)cyclohexyl]piperidine
SMILES	c1cc(sc1)C2(CCCCC2)N3CCCCC3
Canonical_SMILES	C1CCN(CC1)C1(CCCCC1)c1cccs1
InChI	1/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2
InChI_3D	1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2
AuxInfo	1/0/N:5,8,6,7,9,10,1,2,11,12,13,14,3,4,15,16,17/E:(3,4)(5,6)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;s8;s8;s6;s7;s9;s10;s4s11s12;s13s14s15;s3s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.3298,3.6957,0;2.443,4.1611,0;3.1588,2.7105,0;1.7246,3.4633,0;-1.2953,5.2979,0;-.3113,5.4764,0;-1.6382,4.3585,0;;-.8675,.4975,0;.8675,.4975,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;2.1694,2.5626,0;3.7783,3.9167,0;2.3714,4.656,0;3.5082,2.3528,0;-1.7878,5.3842,0;-1.2968,5.7979,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	DB01520_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p0.sdf