CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01533_s0_p0 (1742)

Formula C₁₆H₂₁NS₂

MW 291.47

InChIKey CBYWMRHUUVRIAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

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 5.1

logP 4.9716

PSA 59.72

MR 88.512

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.04631

PM7_Total_Energy_ev -2787.38606

PM7_Electronic_Energy_ev -21254.0375

PM7_Dipole_Debye 1.64122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 313.5

PM7_COSMO_Volue_cubic_ang 374.76

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.532983735539246

OPENEYE_Name (2~{S})-~{N},~{N}-diethyl-4,4-bis(2-thienyl)but-3-en-2-amine

SMILES c1cc(sc1)C(=CC(C)N(CC)CC)c2cccs2

Canonical_SMILES CCN([C@H](C=C(c1cccs1)c1cccs1)C)CC

InChI 1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

InChI_3D 1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:11,12,13,14,15,1,2,3,4,5,6,9,16,10,7,8,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/rA:40cCCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s12;s9s13;s14s15s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;3.0201,4.0814,0;1.0015,0,0;2.5193,3.214,0;-.3065,.9518,0;3.9976,3.8709,0;1.3133,.9518,0;3.1877,2.4681,0;3.7206,.8201,0;2.9784,1.4902,0;1.3991,-1.751,0;4.7865,-2.476,0;4.4892,-.3671,0;2.3506,-1.4433,0;4.0443,-1.8058,0;3.5113,-.1578,0;3.302,-1.1356,0;.5008,1.5426,0;4.1056,2.8763,0;-.2944,-.4041,0;2.8173,4.5384,0;1.2949,-.4049,0;2.022,3.1624,0;-.7821,1.1061,0;4.369,4.2056,0;4.1964,.9739,0;1.2452,-1.2753,0;.9233,-1.9048,0;1.5529,-2.2267,0;4.4514,-2.8471,0;5.1215,-2.1049,0;5.1576,-2.8111,0;4.3845,-.856,0;4.5938,.1219,0;4.9781,-.4717,0;2.5044,-1.9191,0;2.1967,-.9676,0;4.3793,-1.4347,0;3.7092,-2.1769,0;3.0224,-.0531,0;

Duplicates DB01533_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.sdf

Formula	C₁₆H₂₁NS₂
MW	291.47
InChIKey	CBYWMRHUUVRIAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
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	5.1
logP	4.9716
PSA	59.72
MR	88.512
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.04631
PM7_Total_Energy_ev	-2787.38606
PM7_Electronic_Energy_ev	-21254.0375
PM7_Dipole_Debye	1.64122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	313.5
PM7_COSMO_Volue_cubic_ang	374.76
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.532983735539246
OPENEYE_Name	(2~{S})-~{N},~{N}-diethyl-4,4-bis(2-thienyl)but-3-en-2-amine
SMILES	c1cc(sc1)C(=CC(C)N(CC)CC)c2cccs2
Canonical_SMILES	CCN([C@H](C=C(c1cccs1)c1cccs1)C)CC
InChI	1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
InChI_3D	1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:11,12,13,14,15,1,2,3,4,5,6,9,16,10,7,8,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/rA:40cCCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s12;s9s13;s14s15s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;3.0201,4.0814,0;1.0015,0,0;2.5193,3.214,0;-.3065,.9518,0;3.9976,3.8709,0;1.3133,.9518,0;3.1877,2.4681,0;3.7206,.8201,0;2.9784,1.4902,0;1.3991,-1.751,0;4.7865,-2.476,0;4.4892,-.3671,0;2.3506,-1.4433,0;4.0443,-1.8058,0;3.5113,-.1578,0;3.302,-1.1356,0;.5008,1.5426,0;4.1056,2.8763,0;-.2944,-.4041,0;2.8173,4.5384,0;1.2949,-.4049,0;2.022,3.1624,0;-.7821,1.1061,0;4.369,4.2056,0;4.1964,.9739,0;1.2452,-1.2753,0;.9233,-1.9048,0;1.5529,-2.2267,0;4.4514,-2.8471,0;5.1215,-2.1049,0;5.1576,-2.8111,0;4.3845,-.856,0;4.5938,.1219,0;4.9781,-.4717,0;2.5044,-1.9191,0;2.1967,-.9676,0;4.3793,-1.4347,0;3.7092,-2.1769,0;3.0224,-.0531,0;
Duplicates	DB01533_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p0.sdf