CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03372 (3658)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey UGWLHSPOMCORRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.3104

PSA 74.9

MR 80.2847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.95142

PM7_Total_Energy_ev -2779.94908

PM7_Electronic_Energy_ev -18834.57222

PM7_Dipole_Debye 3.08241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 286.88

PM7_COSMO_Volue_cubic_ang 309.56

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.4528519712372923

OPENEYE_Name 3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

SMILES c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS

Canonical_SMILES SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1

InChI 1/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

InChI_3D 1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

AuxInfo 1/0/N:1,2,3,4,10,13,12,14,11,5,6,7,8,9,15,16,17,18/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s10;s9;s13;s7s8;s9s11s12;d9;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;6.2682,.4288,0;6.9385,-.3133,0;2.1552,2.0893,0;4.6201,.9615,0;5.9055,2.1225,0;7.6088,-1.0554,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;6.6393,.7639,0;5.8971,.0937,0;7.3095,.0218,0;6.5674,-.6484,0;2.1548,2.5893,0;8.0977,-.9507,0;

Duplicates DB03372

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	UGWLHSPOMCORRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.3104
PSA	74.9
MR	80.2847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.95142
PM7_Total_Energy_ev	-2779.94908
PM7_Electronic_Energy_ev	-18834.57222
PM7_Dipole_Debye	3.08241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	286.88
PM7_COSMO_Volue_cubic_ang	309.56
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.4528519712372923
OPENEYE_Name	3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILES	c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS
Canonical_SMILES	SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
InChI	1/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
InChI_3D	1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
AuxInfo	1/0/N:1,2,3,4,10,13,12,14,11,5,6,7,8,9,15,16,17,18/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s10;s9;s13;s7s8;s9s11s12;d9;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;6.2682,.4288,0;6.9385,-.3133,0;2.1552,2.0893,0;4.6201,.9615,0;5.9055,2.1225,0;7.6088,-1.0554,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;6.6393,.7639,0;5.8971,.0937,0;7.3095,.0218,0;6.5674,-.6484,0;2.1548,2.5893,0;8.0977,-.9507,0;
Duplicates	DB03372
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03372.sdf