CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108961_p7 (9592)

Formula C₁₆H₁₄F₃N₄O₂S

MW 383.37

InChIKey HTWCOXZWZHJHKU-QMYZSSHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.9042

PSA 102.15

MR 88.7201

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.48097

PM7_Total_Energy_ev -5056.02884

PM7_Electronic_Energy_ev -34758.26897

PM7_Dipole_Debye 9.30248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.22

PM7_LUMO_Energy_ev -5.165

PM7_COSMO_Area_square_ang 358.93

PM7_COSMO_Volue_cubic_ang 402.47

PM7_Electron_Affinity_ev 5.165

PM7_Ionization_Energy_ev 13.22

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -9.1925

PM7_Electronigativity_ev 9.1925

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 10.490633923029174

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

SMILES c1cc(ccc1n2cc([nH+]c2c3cc(ccn3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1ccnc(c1)c1[nH]c(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)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1

InChI_3D 1S/C16H14F3N4O2S/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/h2-9,22H,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:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/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;s18;/rC:-.4047,3.8613,0;.7598,5.1474,0;-1.1499,4.536,0;.0146,5.8221,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.8234,3.2025,0;;.5463,4.1704,0;-.944,5.5198,0;.8675,1.5027,0;3.3197,2.3343,0;1.735,2.0001,0;0,-1,0;4.3141,2.2285,0;0,2.0104,0;2.6518,1.5898,0;1.8436,2.9959,0;-2.4265,6.8622,0;-2.3564,5.4497,0;-1.0141,6.9323,0;4.4199,3.2229,0;4.2084,1.2342,0;5.3085,2.1228,0;-1.6852,6.191,0;-.5093,3.3724,0;1.236,5.2999,0;-1.6254,4.3814,0;.1214,6.3106,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0282,3.6587,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9025,6.709,0;-2.3212,7.3509,0;2.7557,1.1007,0;

Duplicates CHEMBL108961_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.sdf

Formula	C₁₆H₁₄F₃N₄O₂S
MW	383.37
InChIKey	HTWCOXZWZHJHKU-QMYZSSHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.9042
PSA	102.15
MR	88.7201
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.48097
PM7_Total_Energy_ev	-5056.02884
PM7_Electronic_Energy_ev	-34758.26897
PM7_Dipole_Debye	9.30248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.22
PM7_LUMO_Energy_ev	-5.165
PM7_COSMO_Area_square_ang	358.93
PM7_COSMO_Volue_cubic_ang	402.47
PM7_Electron_Affinity_ev	5.165
PM7_Ionization_Energy_ev	13.22
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-9.1925
PM7_Electronigativity_ev	9.1925
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	10.490633923029174
OPENEYE_Name	4-[2-(4-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3cc(ccn3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1ccnc(c1)c1[nH]c(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)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1
InChI_3D	1S/C16H14F3N4O2S/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/h2-9,22H,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:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/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;s18;/rC:-.4047,3.8613,0;.7598,5.1474,0;-1.1499,4.536,0;.0146,5.8221,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.8234,3.2025,0;;.5463,4.1704,0;-.944,5.5198,0;.8675,1.5027,0;3.3197,2.3343,0;1.735,2.0001,0;0,-1,0;4.3141,2.2285,0;0,2.0104,0;2.6518,1.5898,0;1.8436,2.9959,0;-2.4265,6.8622,0;-2.3564,5.4497,0;-1.0141,6.9323,0;4.4199,3.2229,0;4.2084,1.2342,0;5.3085,2.1228,0;-1.6852,6.191,0;-.5093,3.3724,0;1.236,5.2999,0;-1.6254,4.3814,0;.1214,6.3106,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0282,3.6587,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9025,6.709,0;-2.3212,7.3509,0;2.7557,1.1007,0;
Duplicates	CHEMBL108961_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108961_p7.sdf