CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107600_p7 (8118)

Formula C₁₆H₁₃F₃N₃O₂S

MW 368.36

InChIKey KCPPTAVUOWTXDZ-JXGJZXMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.6516

PSA 76.13

MR 85.8537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.36403

PM7_Total_Energy_ev -4855.93271

PM7_Electronic_Energy_ev -32565.25125

PM7_Dipole_Debye 11.0995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.343

PM7_LUMO_Energy_ev -5.264

PM7_COSMO_Area_square_ang 344.69

PM7_COSMO_Volue_cubic_ang 387.39

PM7_Electron_Affinity_ev 5.264

PM7_Ionization_Energy_ev 13.343

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -9.3035

PM7_Electronigativity_ev 9.3035

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 10.71359230721624

OPENEYE_Name 2-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]pyridine

SMILES c1ccnc(c1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c([nH]1)c1ccccn1)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3/p+1/fC16H13F3N3O2S/h21H/q+1

InChI_3D 1S/C16H13F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10,21H,1H3

AuxInfo 1/1/N:15,1,2,7,3,4,5,6,8,9,10,11,12,13,14,16,22,23,24,17,18,19,20,21,25/E:(5,6)(7,8)(17,18,19)(23,24)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d9;s12;;s13;d8s12;s13d14;s9s10s14;;;s16;s16;s16;s11s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8019,3.731,0;1.9664,5.0171,0;.0567,4.4057,0;1.2212,5.6918,0;.8675,.4975,0;-.8675,1.5027,0;3.4741,3.5756,0;1.7529,4.0401,0;.2626,5.3895,0;.8675,1.5027,0;3.9704,2.7074,0;2.3856,2.3732,0;-1.2199,6.7319,0;4.9648,2.6016,0;0,2.0104,0;3.3024,1.9629,0;2.4942,3.369,0;-1.1498,5.3194,0;.1925,6.802,0;5.0705,3.596,0;4.859,1.6072,0;5.9592,2.4959,0;-.4787,6.0607,0;0,-.5,0;-1.3001,.2469,0;.6973,3.242,0;2.4426,5.1696,0;-.4188,4.2511,0;1.328,6.1803,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6788,4.0317,0;-1.5555,6.3612,0;-1.5906,7.0674,0;-.8844,7.1025,0;3.4063,1.4738,0;

Duplicates CHEMBL107600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.sdf

Formula	C₁₆H₁₃F₃N₃O₂S
MW	368.36
InChIKey	KCPPTAVUOWTXDZ-JXGJZXMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.6516
PSA	76.13
MR	85.8537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.36403
PM7_Total_Energy_ev	-4855.93271
PM7_Electronic_Energy_ev	-32565.25125
PM7_Dipole_Debye	11.0995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.343
PM7_LUMO_Energy_ev	-5.264
PM7_COSMO_Area_square_ang	344.69
PM7_COSMO_Volue_cubic_ang	387.39
PM7_Electron_Affinity_ev	5.264
PM7_Ionization_Energy_ev	13.343
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-9.3035
PM7_Electronigativity_ev	9.3035
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	10.71359230721624
OPENEYE_Name	2-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-3-ium-2-yl]pyridine
SMILES	c1ccnc(c1)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c([nH]1)c1ccccn1)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3/p+1/fC16H13F3N3O2S/h21H/q+1
InChI_3D	1S/C16H13F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10,21H,1H3
AuxInfo	1/1/N:15,1,2,7,3,4,5,6,8,9,10,11,12,13,14,16,22,23,24,17,18,19,20,21,25/E:(5,6)(7,8)(17,18,19)(23,24)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d9;s12;;s13;d8s12;s13d14;s9s10s14;;;s16;s16;s16;s11s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:;-.8675,.4975,0;.8019,3.731,0;1.9664,5.0171,0;.0567,4.4057,0;1.2212,5.6918,0;.8675,.4975,0;-.8675,1.5027,0;3.4741,3.5756,0;1.7529,4.0401,0;.2626,5.3895,0;.8675,1.5027,0;3.9704,2.7074,0;2.3856,2.3732,0;-1.2199,6.7319,0;4.9648,2.6016,0;0,2.0104,0;3.3024,1.9629,0;2.4942,3.369,0;-1.1498,5.3194,0;.1925,6.802,0;5.0705,3.596,0;4.859,1.6072,0;5.9592,2.4959,0;-.4787,6.0607,0;0,-.5,0;-1.3001,.2469,0;.6973,3.242,0;2.4426,5.1696,0;-.4188,4.2511,0;1.328,6.1803,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6788,4.0317,0;-1.5555,6.3612,0;-1.5906,7.0674,0;-.8844,7.1025,0;3.4063,1.4738,0;
Duplicates	CHEMBL107600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p7.sdf