CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194965 (2537628)

Formula C₂₈H₂₃F₅N₆O₃

MW 586.53

InChIKey VJCVCEHGIMSDEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 5.3061

PSA 100.11

MR 138.219

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.25724

PM7_Total_Energy_ev -8077.77397

PM7_Electronic_Energy_ev -66056.3088

PM7_Dipole_Debye 9.63929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 537.92

PM7_COSMO_Volue_cubic_ang 637.13

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.34435991973164

OPENEYE_Name (2~{R},3~{S})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]triazol-4-yl]butan-2-ol

SMILES c1cc(ccc1COc2ccc(cc2)n3cc(nn3)C(C)C(c4ccc(cc4F)F)(Cn5cncn5)O)OC(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)OCc1ccc(cc1)OC(F)(F)F)C)(Cn1cncn1)O

InChI 1/C28H23F5N6O3/c1-18(27(40,15-38-17-34-16-35-38)24-11-4-20(29)12-25(24)30)26-13-39(37-36-26)21-5-9-22(10-6-21)41-14-19-2-7-23(8-3-19)42-28(31,32)33/h2-13,16-18,40H,14-15H2,1H3

InChI_3D 1S/C28H23F5N6O3/c1-18(27(40,15-38-17-34-16-35-38)24-11-4-20(29)12-25(24)30)26-13-39(37-36-26)21-5-9-22(10-6-21)41-14-19-2-7-23(8-3-19)42-28(31,32)33/h2-13,16-18,40H,14-15H2,1H3/t18-,27+/m0/s1

AuxInfo 1/0/N:23,1,2,10,4,5,6,7,8,9,3,11,12,24,25,13,14,26,15,20,17,18,19,16,21,22,27,28,38,39,40,41,42,29,30,31,32,34,33,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(31,32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;;;;s1d2;s3;s4d5;s8d9;s6d7;s10d11;s11d16;d12;;s15;;s22s23;s16s25s26;;s13d14;d13;s22;d31;s12s17s32;s14s25s30;s27;s18s24;s19s28;s20;s21;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s35;/rC:-1.7962,5.0947,0;-.931,6.5986,0;-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-2.6675,5.596,0;-1.8023,7.0998,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-.9324,5.5985,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-2.675,6.6011,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-.0656,5.0999,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-5.0571,6.9724,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-.0629,-3.1571,0;.8012,4.6012,0;-4.1919,7.4738,0;-4.7066,.2425,0;-3.312,-2.9422,0;-4.5558,6.1072,0;-5.5585,7.8377,0;-5.9224,6.4711,0;-1.7947,4.5947,0;-.498,6.8486,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-3.0994,5.344,0;-1.8016,7.5998,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;.1837,5.5333,0;-.315,4.6665,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;

Duplicates CHEMBL5194965

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.sdf

Formula	C₂₈H₂₃F₅N₆O₃
MW	586.53
InChIKey	VJCVCEHGIMSDEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	5.3061
PSA	100.11
MR	138.219
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.25724
PM7_Total_Energy_ev	-8077.77397
PM7_Electronic_Energy_ev	-66056.3088
PM7_Dipole_Debye	9.63929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	537.92
PM7_COSMO_Volue_cubic_ang	637.13
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.34435991973164
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]triazol-4-yl]butan-2-ol
SMILES	c1cc(ccc1COc2ccc(cc2)n3cc(nn3)C(C)C(c4ccc(cc4F)F)(Cn5cncn5)O)OC(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)OCc1ccc(cc1)OC(F)(F)F)C)(Cn1cncn1)O
InChI	1/C28H23F5N6O3/c1-18(27(40,15-38-17-34-16-35-38)24-11-4-20(29)12-25(24)30)26-13-39(37-36-26)21-5-9-22(10-6-21)41-14-19-2-7-23(8-3-19)42-28(31,32)33/h2-13,16-18,40H,14-15H2,1H3
InChI_3D	1S/C28H23F5N6O3/c1-18(27(40,15-38-17-34-16-35-38)24-11-4-20(29)12-25(24)30)26-13-39(37-36-26)21-5-9-22(10-6-21)41-14-19-2-7-23(8-3-19)42-28(31,32)33/h2-13,16-18,40H,14-15H2,1H3/t18-,27+/m0/s1
AuxInfo	1/0/N:23,1,2,10,4,5,6,7,8,9,3,11,12,24,25,13,14,26,15,20,17,18,19,16,21,22,27,28,38,39,40,41,42,29,30,31,32,34,33,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(31,32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;;;;s1d2;s3;s4d5;s8d9;s6d7;s10d11;s11d16;d12;;s15;;s22s23;s16s25s26;;s13d14;d13;s22;d31;s12s17s32;s14s25s30;s27;s18s24;s19s28;s20;s21;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s35;/rC:-1.7962,5.0947,0;-.931,6.5986,0;-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-2.6675,5.596,0;-1.8023,7.0998,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-.9324,5.5985,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-2.675,6.6011,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-.0656,5.0999,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-5.0571,6.9724,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-.0629,-3.1571,0;.8012,4.6012,0;-4.1919,7.4738,0;-4.7066,.2425,0;-3.312,-2.9422,0;-4.5558,6.1072,0;-5.5585,7.8377,0;-5.9224,6.4711,0;-1.7947,4.5947,0;-.498,6.8486,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-3.0994,5.344,0;-1.8016,7.5998,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;.1837,5.5333,0;-.315,4.6665,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5194965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194965.sdf