CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187771 (2529707)

Formula C₁₈H₁₆F₂N₈O

MW 398.38

InChIKey PBGMSPRILLFFFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.6185

PSA 107.43

MR 96.1468

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.3215

PM7_Total_Energy_ev -5139.17209

PM7_Electronic_Energy_ev -40055.35335

PM7_Dipole_Debye 6.61657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -1.882

PM7_COSMO_Area_square_ang 369.06

PM7_COSMO_Volue_cubic_ang 441.17

PM7_Electron_Affinity_ev 1.882

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -5.9885

PM7_Electronigativity_ev 5.9885

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 4.3665082491172535

OPENEYE_Name (2~{R},3~{S})-2-(2,4-difluorophenyl)-3-(1-pyrimidin-5-yltriazol-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4cncnc4)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1cncnc1)C)(Cn1cncn1)O

InChI 1/C18H16F2N8O/c1-12(17-7-28(26-25-17)14-5-21-9-22-6-14)18(29,8-27-11-23-10-24-27)15-3-2-13(19)4-16(15)20/h2-7,9-12,29H,8H2,1H3

InChI_3D 1S/C18H16F2N8O/c1-12(17-7-28(26-25-17)14-5-21-9-22-6-14)18(29,8-27-11-23-10-24-27)15-3-2-13(19)4-16(15)20/h2-7,9-12,29H,8H2,1H3/t12-,18+/m0/s1

AuxInfo 1/0/N:15,2,1,3,4,5,6,16,7,8,9,17,12,11,10,13,14,18,28,29,19,20,21,22,23,24,26,25,27/E:(5,6)(21,22)/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1;d4s5;s2d3;s3d10;d6;;;s14s15;s10s16s17;s4d7;d5s7;s8d9;d8;s14;d23;s6s11s24;s9s16s22;s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s27;/rC:-3.3349,1.5183,0;-3.2289,2.5127,0;-4.9537,2.7016,0;0,1.0051,0;.8674,-.4976,0;-1.7806,-.0973,0;1.7348,1.0051,0;-7.911,.2445,0;-7.1011,-1.1558,0;-4.255,1.1135,0;;-4.0336,3.1064,0;-5.069,1.7031,0;-2.4517,-.8386,0;-3.5521,-1.727,0;-5.4348,-.5206,0;-3.4461,-.7326,0;-4.4405,-.6266,0;.8674,1.5126,0;1.7348,0,0;-8.0157,-.7516,0;-6.9319,.4551,0;-1.9511,-1.706,0;-.9709,-1.5002,0;-.8653,-.5012,0;-6.4292,-.4146,0;-4.5464,-1.621,0;-3.9232,4.1003,0;-5.9844,1.3004,0;-2.9313,1.2233,0;-2.7712,2.7141,0;-5.356,2.9985,0;-.4337,1.2538,0;.8674,-.9976,0;-1.8847,.3917,0;2.1685,1.2538,0;-8.283,.5785,0;-6.9973,-1.6449,0;-4.0492,-1.674,0;-3.0549,-1.7799,0;-3.605,-2.2241,0;-5.3818,-.0234,0;-5.4878,-1.0178,0;-3.3931,-.2354,0;-5.0035,-1.8237,0;

Duplicates CHEMBL5187771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.sdf

Formula	C₁₈H₁₆F₂N₈O
MW	398.38
InChIKey	PBGMSPRILLFFFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.6185
PSA	107.43
MR	96.1468
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.3215
PM7_Total_Energy_ev	-5139.17209
PM7_Electronic_Energy_ev	-40055.35335
PM7_Dipole_Debye	6.61657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-1.882
PM7_COSMO_Area_square_ang	369.06
PM7_COSMO_Volue_cubic_ang	441.17
PM7_Electron_Affinity_ev	1.882
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-5.9885
PM7_Electronigativity_ev	5.9885
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	4.3665082491172535
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-(1-pyrimidin-5-yltriazol-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4cncnc4)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1cncnc1)C)(Cn1cncn1)O
InChI	1/C18H16F2N8O/c1-12(17-7-28(26-25-17)14-5-21-9-22-6-14)18(29,8-27-11-23-10-24-27)15-3-2-13(19)4-16(15)20/h2-7,9-12,29H,8H2,1H3
InChI_3D	1S/C18H16F2N8O/c1-12(17-7-28(26-25-17)14-5-21-9-22-6-14)18(29,8-27-11-23-10-24-27)15-3-2-13(19)4-16(15)20/h2-7,9-12,29H,8H2,1H3/t12-,18+/m0/s1
AuxInfo	1/0/N:15,2,1,3,4,5,6,16,7,8,9,17,12,11,10,13,14,18,28,29,19,20,21,22,23,24,26,25,27/E:(5,6)(21,22)/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1;d4s5;s2d3;s3d10;d6;;;s14s15;s10s16s17;s4d7;d5s7;s8d9;d8;s14;d23;s6s11s24;s9s16s22;s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s27;/rC:-3.3349,1.5183,0;-3.2289,2.5127,0;-4.9537,2.7016,0;0,1.0051,0;.8674,-.4976,0;-1.7806,-.0973,0;1.7348,1.0051,0;-7.911,.2445,0;-7.1011,-1.1558,0;-4.255,1.1135,0;;-4.0336,3.1064,0;-5.069,1.7031,0;-2.4517,-.8386,0;-3.5521,-1.727,0;-5.4348,-.5206,0;-3.4461,-.7326,0;-4.4405,-.6266,0;.8674,1.5126,0;1.7348,0,0;-8.0157,-.7516,0;-6.9319,.4551,0;-1.9511,-1.706,0;-.9709,-1.5002,0;-.8653,-.5012,0;-6.4292,-.4146,0;-4.5464,-1.621,0;-3.9232,4.1003,0;-5.9844,1.3004,0;-2.9313,1.2233,0;-2.7712,2.7141,0;-5.356,2.9985,0;-.4337,1.2538,0;.8674,-.9976,0;-1.8847,.3917,0;2.1685,1.2538,0;-8.283,.5785,0;-6.9973,-1.6449,0;-4.0492,-1.674,0;-3.0549,-1.7799,0;-3.605,-2.2241,0;-5.3818,-.0234,0;-5.4878,-1.0178,0;-3.3931,-.2354,0;-5.0035,-1.8237,0;
Duplicates	CHEMBL5187771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187771.sdf