CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104454_s0_p0 (4629)

Formula C₁₄H₁₅NO₂S

MW 261.34

InChIKey OPMXPFXOZFKMLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.8075

PSA 66.57

MR 76.8727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.5317

PM7_Total_Energy_ev -2875.44431

PM7_Electronic_Energy_ev -18991.94861

PM7_Dipole_Debye 3.08215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 281.11

PM7_COSMO_Volue_cubic_ang 303.9

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.6087992623476586

OPENEYE_Name ethyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridine-3-carboxylate

SMILES c1ccc2c(c1)c3c(s2)CNC(C3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1NCc2c(C1)c1ccccc1s2

InChI 1/C14H15NO2S/c1-2-17-14(16)11-7-10-9-5-3-4-6-12(9)18-13(10)8-15-11/h3-6,11,15H,2,7-8H2,1H3

InChI_3D 1S/C14H15NO2S/c1-2-17-14(16)11-7-10-9-5-3-4-6-12(9)18-13(10)8-15-11/h3-6,11,15H,2,7-8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,10,11,5,6,12,7,8,9,15,16,17,18/rA:33cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s11s12;d9;s9s14;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.6119,-1.1342,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.9564,-2.3604,0;6.9674,-2.2125,0;4.9434,-.0258,0;6.2345,-.3516,0;5.9783,-2.0646,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;7.8824,-2.8549,0;8.0303,-1.8659,0;8.4509,-2.4343,0;7.0413,-1.718,0;6.8934,-2.707,0;5.4334,.0738,0;

Duplicates CHEMBL104454_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.sdf

Formula	C₁₄H₁₅NO₂S
MW	261.34
InChIKey	OPMXPFXOZFKMLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.8075
PSA	66.57
MR	76.8727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.5317
PM7_Total_Energy_ev	-2875.44431
PM7_Electronic_Energy_ev	-18991.94861
PM7_Dipole_Debye	3.08215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	281.11
PM7_COSMO_Volue_cubic_ang	303.9
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.6087992623476586
OPENEYE_Name	ethyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)CNC(C3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1NCc2c(C1)c1ccccc1s2
InChI	1/C14H15NO2S/c1-2-17-14(16)11-7-10-9-5-3-4-6-12(9)18-13(10)8-15-11/h3-6,11,15H,2,7-8H2,1H3
InChI_3D	1S/C14H15NO2S/c1-2-17-14(16)11-7-10-9-5-3-4-6-12(9)18-13(10)8-15-11/h3-6,11,15H,2,7-8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,10,11,5,6,12,7,8,9,15,16,17,18/rA:33cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s11s12;d9;s9s14;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;5.6119,-1.1342,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.9564,-2.3604,0;6.9674,-2.2125,0;4.9434,-.0258,0;6.2345,-.3516,0;5.9783,-2.0646,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;7.8824,-2.8549,0;8.0303,-1.8659,0;8.4509,-2.4343,0;7.0413,-1.718,0;6.8934,-2.707,0;5.4334,.0738,0;
Duplicates	CHEMBL104454_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p0.sdf