CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188266 (2530233)

Formula C₂₁H₁₇F₅N₆O₂

MW 480.4

InChIKey IHEYCBGSAZUCKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.7271

PSA 90.88

MR 107.24

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.4322

PM7_Total_Energy_ev -6842.16046

PM7_Electronic_Energy_ev -51959.73879

PM7_Dipole_Debye 7.44509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 425.89

PM7_COSMO_Volue_cubic_ang 508.36

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.6815

PM7_Electronigativity_ev 5.6815

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 3.8214090505504914

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

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OC(F)(F)F)C)O)F)F

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

InChI 1/C21H17F5N6O2/c1-13(19-9-32(30-29-19)15-3-5-16(6-4-15)34-21(24,25)26)20(33,10-31-12-27-11-28-31)17-7-2-14(22)8-18(17)23/h2-9,11-13,33H,10H2,1H3

InChI_3D 1S/C21H17F5N6O2/c1-13(19-9-32(30-29-19)15-3-5-16(6-4-15)34-21(24,25)26)20(33,10-31-12-27-11-28-31)17-7-2-14(22)8-18(17)23/h2-9,11-13,33H,10H2,1H3/t13-,20+/m0/s1

AuxInfo 1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,21,30,31,32,33,34,22,23,24,25,27,26,28,29/E:(3,4)(5,6)(24,25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;s11s18s19;;s9d10;d9;s16;d24;s8s12s25;s10s18s23;s20;s13s21;s14;s15;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s28;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.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;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-.0668,5.8499,0;-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;.8,5.3512,0;-4.7066,.2425,0;-3.312,-2.9422,0;-.5654,4.9831,0;.4319,6.7167,0;-.9336,6.3485,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.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;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;

Duplicates CHEMBL5188266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.sdf

Formula	C₂₁H₁₇F₅N₆O₂
MW	480.4
InChIKey	IHEYCBGSAZUCKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.7271
PSA	90.88
MR	107.24
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.4322
PM7_Total_Energy_ev	-6842.16046
PM7_Electronic_Energy_ev	-51959.73879
PM7_Dipole_Debye	7.44509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	425.89
PM7_COSMO_Volue_cubic_ang	508.36
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.6815
PM7_Electronigativity_ev	5.6815
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	3.8214090505504914
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OC(F)(F)F)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)OC(F)(F)F)C)(Cn1cncn1)O
InChI	1/C21H17F5N6O2/c1-13(19-9-32(30-29-19)15-3-5-16(6-4-15)34-21(24,25)26)20(33,10-31-12-27-11-28-31)17-7-2-14(22)8-18(17)23/h2-9,11-13,33H,10H2,1H3
InChI_3D	1S/C21H17F5N6O2/c1-13(19-9-32(30-29-19)15-3-5-16(6-4-15)34-21(24,25)26)20(33,10-31-12-27-11-28-31)17-7-2-14(22)8-18(17)23/h2-9,11-13,33H,10H2,1H3/t13-,20+/m0/s1
AuxInfo	1/0/N:17,6,2,3,4,5,1,7,8,18,9,10,19,14,12,13,11,15,16,20,21,30,31,32,33,34,22,23,24,25,27,26,28,29/E:(3,4)(5,6)(24,25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s16s17;s11s18s19;;s9d10;d9;s16;d24;s8s12s25;s10s18s23;s20;s13s21;s14;s15;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s28;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.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;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-.0668,5.8499,0;-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;.8,5.3512,0;-4.7066,.2425,0;-3.312,-2.9422,0;-.5654,4.9831,0;.4319,6.7167,0;-.9336,6.3485,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.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;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5188266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188266.sdf