CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105368_s0_p0 (5566)

Formula C₁₅H₁₇NO₂S

MW 275.36

InChIKey VDEGSCDQEWFPSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.7588

PSA 57.78

MR 81.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.1982

PM7_Total_Energy_ev -3025.39002

PM7_Electronic_Energy_ev -21448.25547

PM7_Dipole_Debye 2.22303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 293.26

PM7_COSMO_Volue_cubic_ang 325.59

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.459371848201715

OPENEYE_Name ethyl (2~{S},3~{S})-2-methyl-3,4-dihydro-1~{H}-benzothiopheno[2,3-c]pyridine-3-carboxylate

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

Canonical_SMILES CCOC(=O)[C@@H]1Cc2c(CN1C)sc1c2cccc1

InChI 1/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3

InChI_3D 1S/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,10,11,5,6,12,7,8,9,16,17,18,19/rA:36cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;;s13;s11s12s14;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;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;4.667,-2.7357,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;3.8643,-5.2568,0;5.9234,.1734,0;3.8391,-4.2571,0;4.9434,-.0258,0;5.5454,-3.2137,0;3.8139,-3.2574,0;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;5.1174,-1.0602,0;4.3642,-5.2442,0;3.3645,-5.2694,0;3.877,-5.7566,0;6.023,-.3166,0;5.8237,.6634,0;6.4133,.273,0;3.3393,-4.2697,0;4.339,-4.2445,0;

Duplicates CHEMBL105368_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.sdf

Formula	C₁₅H₁₇NO₂S
MW	275.36
InChIKey	VDEGSCDQEWFPSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.7588
PSA	57.78
MR	81.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.1982
PM7_Total_Energy_ev	-3025.39002
PM7_Electronic_Energy_ev	-21448.25547
PM7_Dipole_Debye	2.22303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	293.26
PM7_COSMO_Volue_cubic_ang	325.59
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.459371848201715
OPENEYE_Name	ethyl (2~{S},3~{S})-2-methyl-3,4-dihydro-1~{H}-benzothiopheno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)CN(C(C3)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@@H]1Cc2c(CN1C)sc1c2cccc1
InChI	1/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3
InChI_3D	1S/C15H17NO2S/c1-3-18-15(17)12-8-11-10-6-4-5-7-13(10)19-14(11)9-16(12)2/h4-7,12H,3,8-9H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,10,11,5,6,12,7,8,9,16,17,18,19/rA:36cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;;s13;s11s12s14;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;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;4.667,-2.7357,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;3.8643,-5.2568,0;5.9234,.1734,0;3.8391,-4.2571,0;4.9434,-.0258,0;5.5454,-3.2137,0;3.8139,-3.2574,0;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;5.1174,-1.0602,0;4.3642,-5.2442,0;3.3645,-5.2694,0;3.877,-5.7566,0;6.023,-.3166,0;5.8237,.6634,0;6.4133,.273,0;3.3393,-4.2697,0;4.339,-4.2445,0;
Duplicates	CHEMBL105368_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105368_s0_p0.sdf