CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105488 (5694)

Formula C₁₅H₁₃NO₂S

MW 271.33

InChIKey WBQIIFTZDCVWDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.0163

PSA 67.43

MR 78.0195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.42236

PM7_Total_Energy_ev -2971.24875

PM7_Electronic_Energy_ev -19058.14388

PM7_Dipole_Debye 2.31107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 295.05

PM7_COSMO_Volue_cubic_ang 309.27

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.323555614973262

OPENEYE_Name propyl benzothiopheno[2,3-c]pyridine-3-carboxylate

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C15H13NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,8-9H,2,7H2,1H3

InChI_3D 1S/C15H13NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,8-9H,2,7H2,1H3

AuxInfo 1/0/N:13,14,1,2,3,4,15,5,6,7,8,11,9,10,12,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s6d11;d12;s12s15;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-8.3073,-3.6766,0;-7.6339,-2.9373,0;-6.9606,-2.198,0;-4.9434,.0258,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-7.9377,-4.0133,0;-8.677,-3.34,0;-8.644,-4.0463,0;-8.0036,-2.6006,0;-7.2643,-3.274,0;-6.5909,-2.5347,0;-7.3302,-1.8613,0;

Duplicates CHEMBL105488

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.sdf

Formula	C₁₅H₁₃NO₂S
MW	271.33
InChIKey	WBQIIFTZDCVWDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.0163
PSA	67.43
MR	78.0195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.42236
PM7_Total_Energy_ev	-2971.24875
PM7_Electronic_Energy_ev	-19058.14388
PM7_Dipole_Debye	2.31107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	295.05
PM7_COSMO_Volue_cubic_ang	309.27
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.323555614973262
OPENEYE_Name	propyl benzothiopheno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C15H13NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,8-9H,2,7H2,1H3
InChI_3D	1S/C15H13NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,8-9H,2,7H2,1H3
AuxInfo	1/0/N:13,14,1,2,3,4,15,5,6,7,8,11,9,10,12,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s6d11;d12;s12s15;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-8.3073,-3.6766,0;-7.6339,-2.9373,0;-6.9606,-2.198,0;-4.9434,.0258,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-7.9377,-4.0133,0;-8.677,-3.34,0;-8.644,-4.0463,0;-8.0036,-2.6006,0;-7.2643,-3.274,0;-6.5909,-2.5347,0;-7.3302,-1.8613,0;
Duplicates	CHEMBL105488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105488.sdf