CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13096_p7 (10861)

Formula C₁₆H₂₆NS

MW 264.45

InChIKey DKFAAPPUYWQKKF-YECOVREINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.7915

PSA 32.68

MR 85.5907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.84104

PM7_Total_Energy_ev -2673.27671

PM7_Electronic_Energy_ev -22379.67887

PM7_Dipole_Debye 4.95215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.227

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 281.33

PM7_COSMO_Volue_cubic_ang 345.77

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 12.227

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -8.054

PM7_Electronigativity_ev 8.054

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 7.772216151449796

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

SMILES c1cc(sc1)C2(CCCCC2C)[NH+]3CCCCC3

Canonical_SMILES C[C@H]1CCCC[C@]1([NH+]1CCCCC1)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/p+1/fC16H26NS/h17H/q+1

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/p+1/t14-,16+/m0/s1

AuxInfo 1/1/N:16,7,5,6,8,9,1,10,2,11,12,13,3,14,4,15,17,18/E:(5,6)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:1.4607,5.4446,0;.4827,5.2293,0;1.9647,4.581,0;.3828,4.2327,0;-3.1087,3.6901,0;-2.4712,4.4605,0;;-.8675,.4975,0;.8675,.4975,0;-2.7657,2.7507,0;-1.4806,4.2899,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7751,2.58,0;-1.1275,3.3488,0;-.2596,1.705,0;0,2.0104,0;1.3034,3.8304,0;1.6614,5.9026,0;.1091,5.5616,0;2.4624,4.5326,0;-3.541,3.4388,0;-3.432,4.0715,0;-2.9056,4.708,0;-2.3025,4.9312,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.7642,2.2507,0;-3.258,2.6629,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9452,2.1099,0;-.0096,2.1381,0;-.5096,1.272,0;.1734,1.455,0;.3221,2.3928,0;

Duplicates DB13096_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.sdf

Formula	C₁₆H₂₆NS
MW	264.45
InChIKey	DKFAAPPUYWQKKF-YECOVREINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.7915
PSA	32.68
MR	85.5907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.84104
PM7_Total_Energy_ev	-2673.27671
PM7_Electronic_Energy_ev	-22379.67887
PM7_Dipole_Debye	4.95215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.227
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	281.33
PM7_COSMO_Volue_cubic_ang	345.77
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	12.227
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-8.054
PM7_Electronigativity_ev	8.054
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	7.772216151449796
OPENEYE_Name	1-[(1~{R},2~{S})-2-methyl-1-(2-thienyl)cyclohexyl]piperidin-1-ium
SMILES	c1cc(sc1)C2(CCCCC2C)[NH+]3CCCCC3
Canonical_SMILES	C[C@H]1CCCC[C@]1([NH+]1CCCCC1)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/p+1/fC16H26NS/h17H/q+1
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/p+1/t14-,16+/m0/s1
AuxInfo	1/1/N:16,7,5,6,8,9,1,10,2,11,12,13,3,14,4,15,17,18/E:(5,6)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:1.4607,5.4446,0;.4827,5.2293,0;1.9647,4.581,0;.3828,4.2327,0;-3.1087,3.6901,0;-2.4712,4.4605,0;;-.8675,.4975,0;.8675,.4975,0;-2.7657,2.7507,0;-1.4806,4.2899,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7751,2.58,0;-1.1275,3.3488,0;-.2596,1.705,0;0,2.0104,0;1.3034,3.8304,0;1.6614,5.9026,0;.1091,5.5616,0;2.4624,4.5326,0;-3.541,3.4388,0;-3.432,4.0715,0;-2.9056,4.708,0;-2.3025,4.9312,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.7642,2.2507,0;-3.258,2.6629,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9452,2.1099,0;-.0096,2.1381,0;-.5096,1.272,0;.1734,1.455,0;.3221,2.3928,0;
Duplicates	DB13096_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13096_p7.sdf