CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108961_p0 (9591)

Formula C₁₆H₁₃F₃N₄O₂S

MW 382.36

InChIKey HTWCOXZWZHJHKU-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.69

PSA 99.25

MR 87.7574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.10173

PM7_Total_Energy_ev -5049.28997

PM7_Electronic_Energy_ev -34295.23866

PM7_Dipole_Debye 5.87612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 358.7

PM7_COSMO_Volue_cubic_ang 398.56

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.631

PM7_Electronigativity_ev 5.631

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.7506696238467

OPENEYE_Name 4-[2-(4-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc(nc2c3cc(ccn3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1ccnc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C16H13F3N4O2S/c1-10-6-7-21-13(8-10)15-22-14(16(17,18)19)9-23(15)11-2-4-12(5-3-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/f/h20H2

InChI_3D 1S/C16H13F3N4O2S/c1-10-6-7-21-13(8-10)15-22-14(16(17,18)19)9-23(15)11-2-4-12(5-3-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,10,11,12,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(2,3)(4,5)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5d6;s1d2;s3d4;s6;d8;s12;s9;s13;s7d12;s13d14;s8s10s14;;;;s16;s16;s16;s11s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:.8033,3.7389,0;1.9717,5.0215,0;.0602,4.4159,0;1.2286,5.6985,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4745,3.5722,0;;1.7553,4.0452,0;.2691,5.3991,0;.8675,1.5027,0;3.9731,2.7053,0;2.3856,2.3732,0;0,-1,0;4.9673,2.5979,0;0,2.0104,0;3.2998,1.964,0;2.4945,3.3718,0;-1.2094,6.7459,0;-1.1436,5.3333,0;.2033,6.8117,0;4.8598,1.6036,0;5.0748,3.5921,0;5.9615,2.4904,0;-.4702,6.0725,0;.6972,3.2503,0;2.4483,5.1726,0;-.4158,4.2627,0;1.3368,6.1866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.68,4.028,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.6858,6.5942,0;-1.1026,7.2344,0;

Duplicates CHEMBL108961_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.sdf

Formula	C₁₆H₁₃F₃N₄O₂S
MW	382.36
InChIKey	HTWCOXZWZHJHKU-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.69
PSA	99.25
MR	87.7574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.10173
PM7_Total_Energy_ev	-5049.28997
PM7_Electronic_Energy_ev	-34295.23866
PM7_Dipole_Debye	5.87612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	358.7
PM7_COSMO_Volue_cubic_ang	398.56
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.631
PM7_Electronigativity_ev	5.631
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.7506696238467
OPENEYE_Name	4-[2-(4-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3cc(ccn3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1ccnc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H13F3N4O2S/c1-10-6-7-21-13(8-10)15-22-14(16(17,18)19)9-23(15)11-2-4-12(5-3-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/f/h20H2
InChI_3D	1S/C16H13F3N4O2S/c1-10-6-7-21-13(8-10)15-22-14(16(17,18)19)9-23(15)11-2-4-12(5-3-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,10,11,12,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(2,3)(4,5)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5d6;s1d2;s3d4;s6;d8;s12;s9;s13;s7d12;s13d14;s8s10s14;;;;s16;s16;s16;s11s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:.8033,3.7389,0;1.9717,5.0215,0;.0602,4.4159,0;1.2286,5.6985,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4745,3.5722,0;;1.7553,4.0452,0;.2691,5.3991,0;.8675,1.5027,0;3.9731,2.7053,0;2.3856,2.3732,0;0,-1,0;4.9673,2.5979,0;0,2.0104,0;3.2998,1.964,0;2.4945,3.3718,0;-1.2094,6.7459,0;-1.1436,5.3333,0;.2033,6.8117,0;4.8598,1.6036,0;5.0748,3.5921,0;5.9615,2.4904,0;-.4702,6.0725,0;.6972,3.2503,0;2.4483,5.1726,0;-.4158,4.2627,0;1.3368,6.1866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.68,4.028,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.6858,6.5942,0;-1.1026,7.2344,0;
Duplicates	CHEMBL108961_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p0.sdf