CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106788 (7198)

Formula C₁₅H₁₄N₂OS

MW 270.35

InChIKey PFKKRUJZABVBMB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.9802

PSA 70.23

MR 79.7362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.9705

PM7_Total_Energy_ev -2876.02682

PM7_Electronic_Energy_ev -19126.98334

PM7_Dipole_Debye 2.70867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 292.17

PM7_COSMO_Volue_cubic_ang 315.34

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.2960193236714974

OPENEYE_Name ~{N}-propylbenzothiopheno[2,3-c]pyridine-3-carboxamide

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

Canonical_SMILES CCCNC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C15H14N2OS/c1-2-7-16-15(18)12-8-11-10-5-3-4-6-13(10)19-14(11)9-17-12/h3-6,8-9H,2,7H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H14N2OS/c1-2-7-16-15(18)12-8-11-10-5-3-4-6-13(10)19-14(11)9-17-12/h3-6,8-9H,2,7H2,1H3,(H,16,18)

AuxInfo 1/1/N:13,14,1,2,3,4,15,5,6,7,8,11,9,10,12,17,16,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s6d11;s12s15;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s17;/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;-6.2872,-1.4587,0;-5.0067,-2.625,0;-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;-6.439,-.9823,0;

Duplicates CHEMBL106788

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.sdf

Formula	C₁₅H₁₄N₂OS
MW	270.35
InChIKey	PFKKRUJZABVBMB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.9802
PSA	70.23
MR	79.7362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.9705
PM7_Total_Energy_ev	-2876.02682
PM7_Electronic_Energy_ev	-19126.98334
PM7_Dipole_Debye	2.70867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	292.17
PM7_COSMO_Volue_cubic_ang	315.34
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.2960193236714974
OPENEYE_Name	~{N}-propylbenzothiopheno[2,3-c]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C15H14N2OS/c1-2-7-16-15(18)12-8-11-10-5-3-4-6-13(10)19-14(11)9-17-12/h3-6,8-9H,2,7H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H14N2OS/c1-2-7-16-15(18)12-8-11-10-5-3-4-6-13(10)19-14(11)9-17-12/h3-6,8-9H,2,7H2,1H3,(H,16,18)
AuxInfo	1/1/N:13,14,1,2,3,4,15,5,6,7,8,11,9,10,12,17,16,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;s13;s14;s6d11;s12s15;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s17;/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;-6.2872,-1.4587,0;-5.0067,-2.625,0;-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;-6.439,-.9823,0;
Duplicates	CHEMBL106788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106788.sdf