CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198823_t0 (2541758)

Formula C₂₆H₁₈ClF₆N₁₁O

MW 649.95

InChIKey QAUFWQIZXCIBQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 5.0213

PSA 120.53

MR 149.046

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.65992

PM7_Total_Energy_ev -8833.51964

PM7_Electronic_Energy_ev -80928.78243

PM7_Dipole_Debye 11.51362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -2.211

PM7_COSMO_Area_square_ang 533.34

PM7_COSMO_Volue_cubic_ang 673.98

PM7_Electron_Affinity_ev 2.211

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.013

PM7_Global_Hardness_ev 3.5065

PM7_Global_Softness_ev 0.2851846570654499

PM7_Chemical_Potential_ev -5.7175

PM7_Electronigativity_ev 5.7175

PM7_Back_Donation_Energy_ev -0.876625

PM7_Electrophilicity_ev 4.661315592471125

OPENEYE_Name 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1~{R})-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxido-pyridin-1-ium

SMILES c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cc(nn3)C(F)(F)F)[O-])C(Cc4ccn(n4)C(F)F)n5cc(cn5)c6cnnn6C

Canonical_SMILES ON1CC(CCC1[C@H](n1ncc(c1)c1cnnn1C)Cc1ccn(n1)C(F)F)c1c(F)c(Cl)ccc1n1nnc(c1)C(F)(F)F

InChI 1/C26H18ClF6N11O/c1-40-21(10-34-38-40)15-9-35-42(11-15)20(8-16-6-7-41(37-16)25(29)30)18-4-2-14(12-44(18)45)23-19(5-3-17(27)24(23)28)43-13-22(36-39-43)26(31,32)33/h2-7,9-13,20,25H,8H2,1H3

InChI_3D 1S/C26H24ClF6N11O/c1-40-21(10-34-38-40)15-9-35-42(11-15)20(8-16-6-7-41(37-16)25(29)30)18-4-2-14(12-44(18)45)23-19(5-3-17(27)24(23)28)43-13-22(36-39-43)26(31,32)33/h3,5-7,9-11,13-14,18,20,25,45H,2,4,8,12H2,1H3/t14?,18?,20-/m1/s1

AuxInfo 1/0/N:22,1,3,4,2,5,8,23,6,7,9,11,10,12,13,19,17,21,15,24,18,20,14,16,25,26,45,39,40,41,42,43,44,27,28,29,30,31,32,36,35,34,33,37,38/E:(29,30)(31,32,33)/CRV:44.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-FFFFFFClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;;;;s1d11;s6d9;s12;s2d14;s14;s3d16;d7s13;s5;d10;s4;;s19;s21s23;;s20;s7;d6;s20;d19;d27;d29;s10s15s32;s9s24s28;s8s25s30;s18s22s31;s11d21;s37;s16;s25;s25;s26;s26;s26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s25;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-1.8029,5.0193,0;-4.3422,4.0697,0;-6.504,3.8384,0;-1.0609,5.6919,0;-4.1673,2.4615,0;4.0575,1.7074,0;.8675,1.5027,0;.8675,.4975,0;-4.8407,3.2029,0;2.3818,-.3797,0;3.2493,.1178,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-5.8349,3.0953,0;-1.3907,4.1082,0;3.7524,2.6596,0;-.8675,1.5027,0;-5.9193,1.3141,0;-1.8882,3.2407,0;-2.3856,2.3732,0;.721,5.6072,0;4.3425,3.467,0;-7.4178,3.4286,0;-3.3621,3.8693,0;2.7509,2.6612,0;-.3958,4.2127,0;-7.3129,2.4326,0;2.4377,1.7098,0;3.2493,1.1178,0;-3.2531,2.8707,0;-.1906,5.1961,0;-6.3298,2.2259,0;0,2.0104,0;0,3.0104,0;1.5143,-1.8823,0;1.132,4.6956,0;.3099,6.5188,0;3.5352,4.0571,0;5.1499,2.8769,0;4.9326,4.2743,0;3.2493,-2.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-2.2925,5.1209,0;-4.5477,4.5255,0;-6.4006,4.3276,0;-1.1154,6.1889,0;-4.2697,1.9721,0;4.5328,1.5523,0;1.3012,1.7514,0;-5.4633,1.5193,0;-6.3752,1.1088,0;-5.714,.8581,0;-2.3219,3.4894,0;-1.4544,2.992,0;-2.6343,1.9395,0;1.1768,5.8127,0;

Duplicates CHEMBL5198823_t0;CHEMBL5198823_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.sdf

Formula	C₂₆H₁₈ClF₆N₁₁O
MW	649.95
InChIKey	QAUFWQIZXCIBQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	5.0213
PSA	120.53
MR	149.046
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.65992
PM7_Total_Energy_ev	-8833.51964
PM7_Electronic_Energy_ev	-80928.78243
PM7_Dipole_Debye	11.51362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-2.211
PM7_COSMO_Area_square_ang	533.34
PM7_COSMO_Volue_cubic_ang	673.98
PM7_Electron_Affinity_ev	2.211
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.013
PM7_Global_Hardness_ev	3.5065
PM7_Global_Softness_ev	0.2851846570654499
PM7_Chemical_Potential_ev	-5.7175
PM7_Electronigativity_ev	5.7175
PM7_Back_Donation_Energy_ev	-0.876625
PM7_Electrophilicity_ev	4.661315592471125
OPENEYE_Name	5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1~{R})-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxido-pyridin-1-ium
SMILES	c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cc(nn3)C(F)(F)F)[O-])C(Cc4ccn(n4)C(F)F)n5cc(cn5)c6cnnn6C
Canonical_SMILES	ON1CC(CCC1[C@H](n1ncc(c1)c1cnnn1C)Cc1ccn(n1)C(F)F)c1c(F)c(Cl)ccc1n1nnc(c1)C(F)(F)F
InChI	1/C26H18ClF6N11O/c1-40-21(10-34-38-40)15-9-35-42(11-15)20(8-16-6-7-41(37-16)25(29)30)18-4-2-14(12-44(18)45)23-19(5-3-17(27)24(23)28)43-13-22(36-39-43)26(31,32)33/h2-7,9-13,20,25H,8H2,1H3
InChI_3D	1S/C26H24ClF6N11O/c1-40-21(10-34-38-40)15-9-35-42(11-15)20(8-16-6-7-41(37-16)25(29)30)18-4-2-14(12-44(18)45)23-19(5-3-17(27)24(23)28)43-13-22(36-39-43)26(31,32)33/h3,5-7,9-11,13-14,18,20,25,45H,2,4,8,12H2,1H3/t14?,18?,20-/m1/s1
AuxInfo	1/0/N:22,1,3,4,2,5,8,23,6,7,9,11,10,12,13,19,17,21,15,24,18,20,14,16,25,26,45,39,40,41,42,43,44,27,28,29,30,31,32,36,35,34,33,37,38/E:(29,30)(31,32,33)/CRV:44.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-FFFFFFClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;;;;s1d11;s6d9;s12;s2d14;s14;s3d16;d7s13;s5;d10;s4;;s19;s21s23;;s20;s7;d6;s20;d19;d27;d29;s10s15s32;s9s24s28;s8s25s30;s18s22s31;s11d21;s37;s16;s25;s25;s26;s26;s26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s25;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-1.8029,5.0193,0;-4.3422,4.0697,0;-6.504,3.8384,0;-1.0609,5.6919,0;-4.1673,2.4615,0;4.0575,1.7074,0;.8675,1.5027,0;.8675,.4975,0;-4.8407,3.2029,0;2.3818,-.3797,0;3.2493,.1178,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-5.8349,3.0953,0;-1.3907,4.1082,0;3.7524,2.6596,0;-.8675,1.5027,0;-5.9193,1.3141,0;-1.8882,3.2407,0;-2.3856,2.3732,0;.721,5.6072,0;4.3425,3.467,0;-7.4178,3.4286,0;-3.3621,3.8693,0;2.7509,2.6612,0;-.3958,4.2127,0;-7.3129,2.4326,0;2.4377,1.7098,0;3.2493,1.1178,0;-3.2531,2.8707,0;-.1906,5.1961,0;-6.3298,2.2259,0;0,2.0104,0;0,3.0104,0;1.5143,-1.8823,0;1.132,4.6956,0;.3099,6.5188,0;3.5352,4.0571,0;5.1499,2.8769,0;4.9326,4.2743,0;3.2493,-2.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-2.2925,5.1209,0;-4.5477,4.5255,0;-6.4006,4.3276,0;-1.1154,6.1889,0;-4.2697,1.9721,0;4.5328,1.5523,0;1.3012,1.7514,0;-5.4633,1.5193,0;-6.3752,1.1088,0;-5.714,.8581,0;-2.3219,3.4894,0;-1.4544,2.992,0;-2.6343,1.9395,0;1.1768,5.8127,0;
Duplicates	CHEMBL5198823_t0;CHEMBL5198823_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198823_t0.sdf