CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105766_p0 (5996)

Formula C₁₆H₁₃F₃N₄O₂S

MW 382.36

InChIKey NSRMOHFGSWCCFK-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 2.25

logP 4.69

PSA 99.25

MR 87.7574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.99912

PM7_Total_Energy_ev -5049.31347

PM7_Electronic_Energy_ev -34422.90733

PM7_Dipole_Debye 7.64706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -1.571

PM7_COSMO_Area_square_ang 355.34

PM7_COSMO_Volue_cubic_ang 400.2

PM7_Electron_Affinity_ev 1.571

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.776

PM7_Electronigativity_ev 5.776

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.9669650416171223

OPENEYE_Name 4-[2-(5-methyl-3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc(nc2c3cc(cnc3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1cncc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

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

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

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,10,9,11,12,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(2,3)(4,5)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s5d7;s1d2;s3d4;d8;s9;s10;s13;d6s7;s13d14;s8s11s14;;;;s16;s16;s16;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:-4.4658,1.306,0;-2.7703,1.6741,0;-4.679,2.2884,0;-2.9835,2.6564,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.965,-.7208,0;-.8675,.4975,0;.8675,.4975,0;-3.5125,1.0039,0;-3.9389,2.9685,0;-3.4649,-1.5868,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.8703,-2.501,0;0,2.0104,0;-2.486,-1.3759,0;-3.3004,.0266,0;-4.3632,4.923,0;-5.1283,3.7336,0;-3.1738,4.1579,0;-2.9562,-2.9064,0;-4.7845,-2.0955,0;-4.2757,-3.4151,0;-4.1511,3.9458,0;-4.8354,.9693,0;-2.2943,1.5209,0;-5.1556,2.4394,0;-2.6124,2.9915,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4625,-.6701,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-4.8394,5.0755,0;-3.9931,5.2592,0;

Duplicates CHEMBL105766_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.sdf

Formula	C₁₆H₁₃F₃N₄O₂S
MW	382.36
InChIKey	NSRMOHFGSWCCFK-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	2.25
logP	4.69
PSA	99.25
MR	87.7574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.99912
PM7_Total_Energy_ev	-5049.31347
PM7_Electronic_Energy_ev	-34422.90733
PM7_Dipole_Debye	7.64706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-1.571
PM7_COSMO_Area_square_ang	355.34
PM7_COSMO_Volue_cubic_ang	400.2
PM7_Electron_Affinity_ev	1.571
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.776
PM7_Electronigativity_ev	5.776
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.9669650416171223
OPENEYE_Name	4-[2-(5-methyl-3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3cc(cnc3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1cncc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H13F3N4O2S/c1-10-6-11(8-21-7-10)15-22-14(16(17,18)19)9-23(15)12-2-4-13(5-3-12)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/f/h20H2
InChI_3D	1S/C16H13F3N4O2S/c1-10-6-11(8-21-7-10)15-22-14(16(17,18)19)9-23(15)12-2-4-13(5-3-12)26(20,24)25/h2-9H,1H3,(H2,20,24,25)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,10,9,11,12,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(2,3)(4,5)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s5d7;s1d2;s3d4;d8;s9;s10;s13;d6s7;s13d14;s8s11s14;;;;s16;s16;s16;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;/rC:-4.4658,1.306,0;-2.7703,1.6741,0;-4.679,2.2884,0;-2.9835,2.6564,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.965,-.7208,0;-.8675,.4975,0;.8675,.4975,0;-3.5125,1.0039,0;-3.9389,2.9685,0;-3.4649,-1.5868,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.8703,-2.501,0;0,2.0104,0;-2.486,-1.3759,0;-3.3004,.0266,0;-4.3632,4.923,0;-5.1283,3.7336,0;-3.1738,4.1579,0;-2.9562,-2.9064,0;-4.7845,-2.0955,0;-4.2757,-3.4151,0;-4.1511,3.9458,0;-4.8354,.9693,0;-2.2943,1.5209,0;-5.1556,2.4394,0;-2.6124,2.9915,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4625,-.6701,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-4.8394,5.0755,0;-3.9931,5.2592,0;
Duplicates	CHEMBL105766_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p0.sdf