CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00340_s0_p7 (320)

Formula C₂₀H₂₄NS

MW 310.48

InChIKey MJFJKKXQDNNUJF-WHAHATFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.33

logP 5.1671

PSA 29.74

MR 99.3267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.51335

PM7_Total_Energy_ev -3137.49348

PM7_Electronic_Energy_ev -26110.35044

PM7_Dipole_Debye 18.89483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 333.22

PM7_COSMO_Volue_cubic_ang 398.21

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 6.652

PM7_Global_Hardness_ev 3.326

PM7_Global_Softness_ev 0.30066145520144316

PM7_Chemical_Potential_ev -7.101

PM7_Electronigativity_ev 7.101

PM7_Back_Donation_Energy_ev -0.8315

PM7_Electrophilicity_ev 7.580306825015033

OPENEYE_Name (1~{R},3~{R})-1-methyl-3-(9~{H}-thioxanthen-9-ylmethyl)piperidin-1-ium

SMILES c1ccc2c(c1)C(c3ccccc3S2)CC4CCC[NH+](C4)C

Canonical_SMILES C[N@@H+]1CCC[C@@H](C1)CC1c2ccccc2Sc2c1cccc2

InChI 1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/fC20H24NS/h21H/q+1

InChI_3D 1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,13,14,5,6,7,8,15,20,16,18,9,10,17,11,12,21,22/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;;s9s10;s14s16;;s17s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;/rC:2.7024,-1.5295,0;5.3293,2.9761,0;3.571,-2.0365,0;6.2001,2.4682,0;2.7013,-.5239,0;4.4512,2.4767,0;4.4383,-1.5378,0;6.1928,1.4609,0;3.5775,-.0304,0;4.4516,1.4714,0;4.4467,-.5363,0;5.3224,.9635,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.5762,.9724,0;.8675,.4975,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;5.3145,-.0393,0;2.269,-1.7787,0;5.332,3.4761,0;3.5693,-2.5365,0;6.6346,2.7157,0;2.2695,-.2718,0;4.0189,2.7281,0;4.87,-1.79,0;6.6243,1.2084,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.4067,1.4428,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;

Duplicates DB00340_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.sdf

Formula	C₂₀H₂₄NS
MW	310.48
InChIKey	MJFJKKXQDNNUJF-WHAHATFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.33
logP	5.1671
PSA	29.74
MR	99.3267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.51335
PM7_Total_Energy_ev	-3137.49348
PM7_Electronic_Energy_ev	-26110.35044
PM7_Dipole_Debye	18.89483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	333.22
PM7_COSMO_Volue_cubic_ang	398.21
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	6.652
PM7_Global_Hardness_ev	3.326
PM7_Global_Softness_ev	0.30066145520144316
PM7_Chemical_Potential_ev	-7.101
PM7_Electronigativity_ev	7.101
PM7_Back_Donation_Energy_ev	-0.8315
PM7_Electrophilicity_ev	7.580306825015033
OPENEYE_Name	(1~{R},3~{R})-1-methyl-3-(9~{H}-thioxanthen-9-ylmethyl)piperidin-1-ium
SMILES	c1ccc2c(c1)C(c3ccccc3S2)CC4CCC[NH+](C4)C
Canonical_SMILES	C[N@@H+]1CCC[C@@H](C1)CC1c2ccccc2Sc2c1cccc2
InChI	1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/fC20H24NS/h21H/q+1
InChI_3D	1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,13,14,5,6,7,8,15,20,16,18,9,10,17,11,12,21,22/E:(2,3)(4,5)(8,9)(10,11)(16,17)(19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;;s9s10;s14s16;;s17s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;/rC:2.7024,-1.5295,0;5.3293,2.9761,0;3.571,-2.0365,0;6.2001,2.4682,0;2.7013,-.5239,0;4.4512,2.4767,0;4.4383,-1.5378,0;6.1928,1.4609,0;3.5775,-.0304,0;4.4516,1.4714,0;4.4467,-.5363,0;5.3224,.9635,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.5762,.9724,0;.8675,.4975,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;5.3145,-.0393,0;2.269,-1.7787,0;5.332,3.4761,0;3.5693,-2.5365,0;6.6346,2.7157,0;2.2695,-.2718,0;4.0189,2.7281,0;4.87,-1.79,0;6.6243,1.2084,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.4067,1.4428,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;
Duplicates	DB00340_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p7.sdf