CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110331_p7 (11167)

Formula C₁₆H₁₄F₃N₄O₂S

MW 383.37

InChIKey MDPLMYQXEDAJJV-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 2.87

logP 4.9042

PSA 102.15

MR 88.7201

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.24707

PM7_Total_Energy_ev -5056.01829

PM7_Electronic_Energy_ev -34997.62795

PM7_Dipole_Debye 8.98224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.257

PM7_LUMO_Energy_ev -5.17

PM7_COSMO_Area_square_ang 352.12

PM7_COSMO_Volue_cubic_ang 403.63

PM7_Electron_Affinity_ev 5.17

PM7_Ionization_Energy_ev 13.257

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -9.2135

PM7_Electronigativity_ev 9.2135

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 10.49691878941511

OPENEYE_Name 4-[2-(6-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide

SMILES c1cc(nc(c1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES Cc1cccc(n1)c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1

InChI_3D 1S/C16H14F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9,22H,1H3,(H2,20,24,25)

AuxInfo 1/1/N:15,1,7,6,2,3,4,5,8,12,9,10,11,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(5,6)(7,8)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s11;s12;s13;d11s12;s13d14;s8s9s14;;;;s16;s16;s16;s10s20d21d22;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;-2.8234,3.2025,0;-.5463,4.1704,0;.944,5.5198,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3197,2.3343,0;-1.735,2.0001,0;2.3856,2.3732,0;-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;0,-.5,0;.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;-3.0282,3.6587,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.9025,6.709,0;2.3212,7.3509,0;-2.7557,1.1007,0;

Duplicates CHEMBL110331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.sdf

Formula	C₁₆H₁₄F₃N₄O₂S
MW	383.37
InChIKey	MDPLMYQXEDAJJV-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	2.87
logP	4.9042
PSA	102.15
MR	88.7201
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.24707
PM7_Total_Energy_ev	-5056.01829
PM7_Electronic_Energy_ev	-34997.62795
PM7_Dipole_Debye	8.98224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.257
PM7_LUMO_Energy_ev	-5.17
PM7_COSMO_Area_square_ang	352.12
PM7_COSMO_Volue_cubic_ang	403.63
PM7_Electron_Affinity_ev	5.17
PM7_Ionization_Energy_ev	13.257
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-9.2135
PM7_Electronigativity_ev	9.2135
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	10.49691878941511
OPENEYE_Name	4-[2-(6-methyl-2-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(nc(c1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	Cc1cccc(n1)c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H13F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1
InChI_3D	1S/C16H14F3N4O2S/c1-10-3-2-4-13(21-10)15-22-14(16(17,18)19)9-23(15)11-5-7-12(8-6-11)26(20,24)25/h2-9,22H,1H3,(H2,20,24,25)
AuxInfo	1/1/N:15,1,7,6,2,3,4,5,8,12,9,10,11,13,14,16,23,24,25,20,17,18,19,21,22,26/E:(5,6)(7,8)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6;d7;d8;s11;s12;s13;d11s12;s13d14;s8s9s14;;;;s16;s16;s16;s10s20d21d22;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;-2.8234,3.2025,0;-.5463,4.1704,0;.944,5.5198,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3197,2.3343,0;-1.735,2.0001,0;2.3856,2.3732,0;-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;0,-.5,0;.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;-3.0282,3.6587,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.9025,6.709,0;2.3212,7.3509,0;-2.7557,1.1007,0;
Duplicates	CHEMBL110331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110331_p7.sdf