CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193834 (2536386)

Formula C₂₈H₂₃F₂N₇O₂

MW 527.54

InChIKey QMZUEFIVJHJJAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 4.27918

PSA 114.67

MR 136.251

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.76815

PM7_Total_Energy_ev -6570.4831

PM7_Electronic_Energy_ev -56390.43492

PM7_Dipole_Debye 8.5718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 513.97

PM7_COSMO_Volue_cubic_ang 609.65

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.5438969375379017

OPENEYE_Name 4-[[4-[4-[(1~{S},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]triazol-1-yl]phenoxy]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)COc2ccc(cc2)n3cc(nn3)C(C)C(c4ccc(cc4F)F)(Cn5cncn5)O

Canonical_SMILES N#Cc1ccc(cc1)COc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

InChI 1/C28H23F2N7O2/c1-19(28(38,16-36-18-32-17-33-36)25-11-6-22(29)12-26(25)30)27-14-37(35-34-27)23-7-9-24(10-8-23)39-15-21-4-2-20(13-31)3-5-21/h2-12,14,17-19,38H,15-16H2,1H3

InChI_3D 1S/C28H23F2N7O2/c1-19(28(38,16-36-18-32-17-33-36)25-11-6-22(29)12-26(25)30)27-14-37(35-34-27)23-7-9-24(10-8-23)39-15-21-4-2-20(13-31)3-5-21/h2-12,14,17-19,38H,15-16H2,1H3/t19-,28+/m0/s1

AuxInfo 1/0/N:24,2,3,4,5,11,7,8,9,10,6,12,1,13,25,26,14,15,27,16,17,21,19,20,18,22,23,28,38,39,29,30,31,32,33,35,34,36,37/E:(2,3)(4,5)(7,8)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;d7;s8;d6;;;;;s1s2d3;s4d5;s6;s7d8;s9d10;s11d12;s12d18;d13;;s17;;s23s24;s18s26s27;t1;s14d15;d14;s23;d32;s13s19s33;s15s26s31;s28;s20s25;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s26;s26;s27;s36;/rC:-3.5418,7.0998,0;-1.8112,7.1049,0;-2.6764,5.6011,0;-.9399,6.6037,0;-1.8051,5.0998,0;-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;-2.675,6.6011,0;-.9324,5.5985,0;-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;-.0656,5.0999,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-4.4086,7.5984,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;-1.8127,7.6049,0;-3.1094,5.351,0;-.508,6.8556,0;-1.8058,4.5998,0;-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;.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 CHEMBL5193834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.sdf

Formula	C₂₈H₂₃F₂N₇O₂
MW	527.54
InChIKey	QMZUEFIVJHJJAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	4.27918
PSA	114.67
MR	136.251
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.76815
PM7_Total_Energy_ev	-6570.4831
PM7_Electronic_Energy_ev	-56390.43492
PM7_Dipole_Debye	8.5718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	513.97
PM7_COSMO_Volue_cubic_ang	609.65
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.5438969375379017
OPENEYE_Name	4-[[4-[4-[(1~{S},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]triazol-1-yl]phenoxy]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)COc2ccc(cc2)n3cc(nn3)C(C)C(c4ccc(cc4F)F)(Cn5cncn5)O
Canonical_SMILES	N#Cc1ccc(cc1)COc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C28H23F2N7O2/c1-19(28(38,16-36-18-32-17-33-36)25-11-6-22(29)12-26(25)30)27-14-37(35-34-27)23-7-9-24(10-8-23)39-15-21-4-2-20(13-31)3-5-21/h2-12,14,17-19,38H,15-16H2,1H3
InChI_3D	1S/C28H23F2N7O2/c1-19(28(38,16-36-18-32-17-33-36)25-11-6-22(29)12-26(25)30)27-14-37(35-34-27)23-7-9-24(10-8-23)39-15-21-4-2-20(13-31)3-5-21/h2-12,14,17-19,38H,15-16H2,1H3/t19-,28+/m0/s1
AuxInfo	1/0/N:24,2,3,4,5,11,7,8,9,10,6,12,1,13,25,26,14,15,27,16,17,21,19,20,18,22,23,28,38,39,29,30,31,32,33,35,34,36,37/E:(2,3)(4,5)(7,8)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;d7;s8;d6;;;;;s1s2d3;s4d5;s6;s7d8;s9d10;s11d12;s12d18;d13;;s17;;s23s24;s18s26s27;t1;s14d15;d14;s23;d32;s13s19s33;s15s26s31;s28;s20s25;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s26;s26;s27;s36;/rC:-3.5418,7.0998,0;-1.8112,7.1049,0;-2.6764,5.6011,0;-.9399,6.6037,0;-1.8051,5.0998,0;-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;-2.675,6.6011,0;-.9324,5.5985,0;-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;-.0656,5.0999,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-4.4086,7.5984,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;-1.8127,7.6049,0;-3.1094,5.351,0;-.508,6.8556,0;-1.8058,4.5998,0;-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;.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	CHEMBL5193834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193834.sdf