CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8978 (4025)

Formula C₁₆H₁₄F₃N₃OS

MW 353.37

InChIKey OQZOXHCRSXYSPM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.5549

PSA 70.53

MR 90.3697

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.95133

PM7_Total_Energy_ev -4582.24419

PM7_Electronic_Energy_ev -30582.11382

PM7_Dipole_Debye 10.28316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 339.02

PM7_COSMO_Volue_cubic_ang 377.76

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.0603017974487825

OPENEYE_Name 5-methylsulfanyl-~{N}-(3-pyridyl)-6-(trifluoromethyl)indoline-1-carboxamide

SMILES c1cc(cnc1)NC(=O)N2c3cc(c(cc3CC2)SC)C(F)(F)F

Canonical_SMILES CSc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cccnc1

InChI 1/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)

AuxInfo 1/1/N:15,1,2,13,5,14,3,4,6,7,10,8,9,11,12,16,21,22,23,17,19,18,20,24/E:(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d4s7;s2d6;s3d8;;s7;s13;;s8;d5s6;s9s12s14;s10s12;d12;s16;s16;s16;s11s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s15;s19;/rC:2.2795,5.6587,0;1.9746,4.7063,0;.868,-.4978,0;.868,1.5138,0;3.2624,5.8691,0;3.6256,4.1726,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;-.8675,1.5032,0;3.9404,5.1272,0;2.6938,1.3169,0;2.3337,3.0111,0;3.9809,2.4759,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;-.8653,-.5013,0;1.9438,6.0293,0;1.4857,4.6016,0;.8677,-.9978,0;.868,2.0138,0;3.4148,6.3454,0;3.9596,3.8005,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;1.8446,2.9071,0;

Duplicates ChEBI8978

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.sdf

Formula	C₁₆H₁₄F₃N₃OS
MW	353.37
InChIKey	OQZOXHCRSXYSPM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.5549
PSA	70.53
MR	90.3697
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.95133
PM7_Total_Energy_ev	-4582.24419
PM7_Electronic_Energy_ev	-30582.11382
PM7_Dipole_Debye	10.28316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	339.02
PM7_COSMO_Volue_cubic_ang	377.76
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.0603017974487825
OPENEYE_Name	5-methylsulfanyl-~{N}-(3-pyridyl)-6-(trifluoromethyl)indoline-1-carboxamide
SMILES	c1cc(cnc1)NC(=O)N2c3cc(c(cc3CC2)SC)C(F)(F)F
Canonical_SMILES	CSc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cccnc1
InChI	1/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)
AuxInfo	1/1/N:15,1,2,13,5,14,3,4,6,7,10,8,9,11,12,16,21,22,23,17,19,18,20,24/E:(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d4s7;s2d6;s3d8;;s7;s13;;s8;d5s6;s9s12s14;s10s12;d12;s16;s16;s16;s11s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s15;s19;/rC:2.2795,5.6587,0;1.9746,4.7063,0;.868,-.4978,0;.868,1.5138,0;3.2624,5.8691,0;3.6256,4.1726,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;-.8675,1.5032,0;3.9404,5.1272,0;2.6938,1.3169,0;2.3337,3.0111,0;3.9809,2.4759,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;-.8653,-.5013,0;1.9438,6.0293,0;1.4857,4.6016,0;.8677,-.9978,0;.868,2.0138,0;3.4148,6.3454,0;3.9596,3.8005,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;1.8446,2.9071,0;
Duplicates	ChEBI8978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8978.sdf