CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104454_s0_p7 (4630)

Formula C₁₄H₁₆NO₂S

MW 262.35

InChIKey OPMXPFXOZFKMLD-FAPOKNDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 2.46

logP 3.0217

PSA 71.15

MR 77.8354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.4379

PM7_Total_Energy_ev -2882.6116

PM7_Electronic_Energy_ev -19336.62385

PM7_Dipole_Debye 5.46168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 284.58

PM7_COSMO_Volue_cubic_ang 308.1

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -7.84

PM7_Electronigativity_ev 7.84

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 8.3445017648656

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

SMILES c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1[NH2+]Cc2c(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/p+1/fC14H16NO2S/h15H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,10,11,5,6,12,7,8,9,15,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHH/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;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;5.2548,.3654,0;5.3829,-.2643,0;

Duplicates CHEMBL104454_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.sdf

Formula	C₁₄H₁₆NO₂S
MW	262.35
InChIKey	OPMXPFXOZFKMLD-FAPOKNDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	2.46
logP	3.0217
PSA	71.15
MR	77.8354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.4379
PM7_Total_Energy_ev	-2882.6116
PM7_Electronic_Energy_ev	-19336.62385
PM7_Dipole_Debye	5.46168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	284.58
PM7_COSMO_Volue_cubic_ang	308.1
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-7.84
PM7_Electronigativity_ev	7.84
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	8.3445017648656
OPENEYE_Name	ethyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1[NH2+]Cc2c(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/p+1/fC14H16NO2S/h15H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,10,11,5,6,12,7,8,9,15,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHH/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;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;5.2548,.3654,0;5.3829,-.2643,0;
Duplicates	CHEMBL104454_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104454_s0_p7.sdf