CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01468_s0_p0 (1657)

Formula C₁₅H₁₉NS₂

MW 277.44

InChIKey MORSAEFGQPDBKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.7

logP 4.5815

PSA 59.72

MR 83.705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.16989

PM7_Total_Energy_ev -2637.36708

PM7_Electronic_Energy_ev -19171.50417

PM7_Dipole_Debye 1.71912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 301.51

PM7_COSMO_Volue_cubic_ang 354.06

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.557282619399311

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

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

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

InChI 1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3

InChI_3D 1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,5,6,9,15,10,7,8,16,17,18/E:(5,6)(7,8)(9,10)(14,15)(17,18)/rA:37cCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s9s12;s13s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;2.4634,4.584,0;1.0015,0,0;1.9626,3.7167,0;-.3065,.9518,0;3.4409,4.3735,0;1.3133,.9518,0;2.631,2.9707,0;3.007,.5893,0;2.2648,1.2595,0;6.2219,-.4731,0;3.6508,1.8485,0;3.596,-.7967,0;5.244,-.2638,0;3.9585,.897,0;4.2662,-.0545,0;.5008,1.5426,0;3.5489,3.379,0;-.2944,-.4041,0;2.2606,5.041,0;1.2949,-.4049,0;1.4653,3.665,0;-.7821,1.1061,0;3.8124,4.7082,0;2.9024,.1004,0;6.3265,.0159,0;6.1172,-.962,0;6.7108,-.5777,0;4.1265,2.0023,0;3.1751,1.6946,0;3.497,2.3242,0;3.9671,-1.1318,0;3.2249,-.4616,0;3.2609,-1.1678,0;5.3487,.2252,0;5.1394,-.7527,0;4.4342,1.0508,0;

Duplicates DB01468_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.sdf

Formula	C₁₅H₁₉NS₂
MW	277.44
InChIKey	MORSAEFGQPDBKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.7
logP	4.5815
PSA	59.72
MR	83.705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.16989
PM7_Total_Energy_ev	-2637.36708
PM7_Electronic_Energy_ev	-19171.50417
PM7_Dipole_Debye	1.71912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	301.51
PM7_COSMO_Volue_cubic_ang	354.06
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.557282619399311
OPENEYE_Name	(2~{S})-~{N}-ethyl-~{N}-methyl-4,4-bis(2-thienyl)but-3-en-2-amine
SMILES	c1cc(sc1)C(=CC(C)N(C)CC)c2cccs2
Canonical_SMILES	CCN([C@H](C=C(c1cccs1)c1cccs1)C)C
InChI	1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
InChI_3D	1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,5,6,9,15,10,7,8,16,17,18/E:(5,6)(7,8)(9,10)(14,15)(17,18)/rA:37cCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s9s12;s13s14s15;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;2.4634,4.584,0;1.0015,0,0;1.9626,3.7167,0;-.3065,.9518,0;3.4409,4.3735,0;1.3133,.9518,0;2.631,2.9707,0;3.007,.5893,0;2.2648,1.2595,0;6.2219,-.4731,0;3.6508,1.8485,0;3.596,-.7967,0;5.244,-.2638,0;3.9585,.897,0;4.2662,-.0545,0;.5008,1.5426,0;3.5489,3.379,0;-.2944,-.4041,0;2.2606,5.041,0;1.2949,-.4049,0;1.4653,3.665,0;-.7821,1.1061,0;3.8124,4.7082,0;2.9024,.1004,0;6.3265,.0159,0;6.1172,-.962,0;6.7108,-.5777,0;4.1265,2.0023,0;3.1751,1.6946,0;3.497,2.3242,0;3.9671,-1.1318,0;3.2249,-.4616,0;3.2609,-1.1678,0;5.3487,.2252,0;5.1394,-.7527,0;4.4342,1.0508,0;
Duplicates	DB01468_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01468_s0_p0.sdf