CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01520_p7 (1723)

Formula C₁₅H₂₄NS

MW 250.42

InChIKey JUZZEWSCNBCFRL-AMXAGSIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

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 4.71

logP 4.5455

PSA 32.68

MR 80.7837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.77916

PM7_Total_Energy_ev -2523.41075

PM7_Electronic_Energy_ev -20126.23715

PM7_Dipole_Debye 5.09619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.248

PM7_LUMO_Energy_ev -3.93

PM7_COSMO_Area_square_ang 271.24

PM7_COSMO_Volue_cubic_ang 324.89

PM7_Electron_Affinity_ev 3.93

PM7_Ionization_Energy_ev 12.248

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -8.089

PM7_Electronigativity_ev 8.089

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 7.866304520317384

OPENEYE_Name 1-[1-(2-thienyl)cyclohexyl]piperidin-1-ium

SMILES c1cc(sc1)C2(CCCCC2)[NH+]3CCCCC3

Canonical_SMILES C1CC[NH+](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/p+1/fC15H24NS/h16H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.7657,2.7507,0;;-.8675,.4975,0;.8675,.4975,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;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;-2.7642,2.2507,0;-3.258,2.6629,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates DB01520_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.sdf

Formula	C₁₅H₂₄NS
MW	250.42
InChIKey	JUZZEWSCNBCFRL-AMXAGSIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
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	4.71
logP	4.5455
PSA	32.68
MR	80.7837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.77916
PM7_Total_Energy_ev	-2523.41075
PM7_Electronic_Energy_ev	-20126.23715
PM7_Dipole_Debye	5.09619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.248
PM7_LUMO_Energy_ev	-3.93
PM7_COSMO_Area_square_ang	271.24
PM7_COSMO_Volue_cubic_ang	324.89
PM7_Electron_Affinity_ev	3.93
PM7_Ionization_Energy_ev	12.248
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-8.089
PM7_Electronigativity_ev	8.089
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	7.866304520317384
OPENEYE_Name	1-[1-(2-thienyl)cyclohexyl]piperidin-1-ium
SMILES	c1cc(sc1)C2(CCCCC2)[NH+]3CCCCC3
Canonical_SMILES	C1CC[NH+](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/p+1/fC15H24NS/h16H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.7657,2.7507,0;;-.8675,.4975,0;.8675,.4975,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;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;-2.7642,2.2507,0;-3.258,2.6629,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	DB01520_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01520_p7.sdf