CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105766_p7 (5997)

Formula C₁₆H₁₄F₃N₄O₂S

MW 383.37

InChIKey NSRMOHFGSWCCFK-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 2.92

logP 4.9042

PSA 102.15

MR 88.7201

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.96076

PM7_Total_Energy_ev -5056.03825

PM7_Electronic_Energy_ev -34891.31364

PM7_Dipole_Debye 6.71752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.403

PM7_LUMO_Energy_ev -5.174

PM7_COSMO_Area_square_ang 355.91

PM7_COSMO_Volue_cubic_ang 402.62

PM7_Electron_Affinity_ev 5.174

PM7_Ionization_Energy_ev 13.403

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -9.2885

PM7_Electronigativity_ev 9.2885

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 10.48441271721959

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

SMILES c1cc(ccc1n2cc([nH+]c2c3cc(cnc3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1cncc(c1)c1[nH]c(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)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1

InChI_3D 1S/C16H14F3N4O2S/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/h2-9,22H,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:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/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;s18;/rC:-.7921,-1.7305,0;-1.9509,-3.0217,0;-.044,-2.4019,0;-1.2028,-3.6931,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4649,-1.5868,0;-.8675,.4975,0;.8675,.4975,0;-1.7417,-2.0438,0;-.2455,-3.3866,0;-3.965,-.7208,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.9599,-.6195,0;0,2.0104,0;-3.3004,.0266,0;-2.486,-1.3759,0;1.2429,-4.7224,0;1.1666,-3.3103,0;-.1692,-4.7987,0;-5.0613,-1.6143,0;-4.8585,.3754,0;-5.9547,-.5181,0;.4987,-4.0545,0;-.6896,-1.2411,0;-2.4264,-3.1763,0;.4309,-2.2452,0;-1.3074,-4.1821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6676,-2.0439,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.7182,-4.5671,0;1.1398,-5.2117,0;-3.4064,.5153,0;

Duplicates CHEMBL105766_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.sdf

Formula	C₁₆H₁₄F₃N₄O₂S
MW	383.37
InChIKey	NSRMOHFGSWCCFK-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	2.92
logP	4.9042
PSA	102.15
MR	88.7201
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.96076
PM7_Total_Energy_ev	-5056.03825
PM7_Electronic_Energy_ev	-34891.31364
PM7_Dipole_Debye	6.71752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.403
PM7_LUMO_Energy_ev	-5.174
PM7_COSMO_Area_square_ang	355.91
PM7_COSMO_Volue_cubic_ang	402.62
PM7_Electron_Affinity_ev	5.174
PM7_Ionization_Energy_ev	13.403
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-9.2885
PM7_Electronigativity_ev	9.2885
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	10.48441271721959
OPENEYE_Name	4-[2-(5-methyl-3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3cc(cnc3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1cncc(c1)c1[nH]c(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)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1
InChI_3D	1S/C16H14F3N4O2S/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/h2-9,22H,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:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/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;s18;/rC:-.7921,-1.7305,0;-1.9509,-3.0217,0;-.044,-2.4019,0;-1.2028,-3.6931,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4649,-1.5868,0;-.8675,.4975,0;.8675,.4975,0;-1.7417,-2.0438,0;-.2455,-3.3866,0;-3.965,-.7208,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.9599,-.6195,0;0,2.0104,0;-3.3004,.0266,0;-2.486,-1.3759,0;1.2429,-4.7224,0;1.1666,-3.3103,0;-.1692,-4.7987,0;-5.0613,-1.6143,0;-4.8585,.3754,0;-5.9547,-.5181,0;.4987,-4.0545,0;-.6896,-1.2411,0;-2.4264,-3.1763,0;.4309,-2.2452,0;-1.3074,-4.1821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6676,-2.0439,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.7182,-4.5671,0;1.1398,-5.2117,0;-3.4064,.5153,0;
Duplicates	CHEMBL105766_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105766_p7.sdf