CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00340_s0_p0 (319)

Formula C₂₀H₂₃NS

MW 309.47

InChIKey MJFJKKXQDNNUJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.33

logP 4.9529

PSA 28.54

MR 98.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.20674

PM7_Total_Energy_ev -3130.13318

PM7_Electronic_Energy_ev -25662.37976

PM7_Dipole_Debye 2.67638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 333.53

PM7_COSMO_Volue_cubic_ang 393.03

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.2245

PM7_Electronigativity_ev 4.2245

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.233312507821299

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

SMILES c1ccc2c(c1)C(c3ccccc3S2)CC4CCCN(C4)C

Canonical_SMILES CN1CCC[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

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/t15-/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6776,.3072,0;2.5049,1.2922,0;

Duplicates DB00340_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.sdf

Formula	C₂₀H₂₃NS
MW	309.47
InChIKey	MJFJKKXQDNNUJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.33
logP	4.9529
PSA	28.54
MR	98.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.20674
PM7_Total_Energy_ev	-3130.13318
PM7_Electronic_Energy_ev	-25662.37976
PM7_Dipole_Debye	2.67638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	333.53
PM7_COSMO_Volue_cubic_ang	393.03
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.2245
PM7_Electronigativity_ev	4.2245
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.233312507821299
OPENEYE_Name	(1~{R},3~{R})-1-methyl-3-(9~{H}-thioxanthen-9-ylmethyl)piperidine
SMILES	c1ccc2c(c1)C(c3ccccc3S2)CC4CCCN(C4)C
Canonical_SMILES	CN1CCC[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
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/t15-/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6776,.3072,0;2.5049,1.2922,0;
Duplicates	DB00340_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00340_s0_p0.sdf