CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195964 (2538713)

Formula C₂₀H₁₇ClF₂N₆O

MW 430.85

InChIKey MUHRALFAKRZXPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4819

PSA 81.65

MR 105.567

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.79721

PM7_Total_Energy_ev -5293.45715

PM7_Electronic_Energy_ev -41808.20269

PM7_Dipole_Debye 7.37362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 396.32

PM7_COSMO_Volue_cubic_ang 473.31

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.726

PM7_Electronigativity_ev 5.726

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.8958027566539926

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

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

Canonical_SMILES Clc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C

InChI 1/C20H17ClF2N6O/c1-13(19-9-29(27-26-19)16-5-2-14(21)3-6-16)20(30,10-28-12-24-11-25-28)17-7-4-15(22)8-18(17)23/h2-9,11-13,30H,10H2,1H3

InChI_3D 1S/C20H17ClF2N6O/c1-13(19-9-29(27-26-19)16-5-2-14(21)3-6-16)20(30,10-28-12-24-11-25-28)17-7-4-15(22)8-18(17)23/h2-9,11-13,30H,10H2,1H3/t13-,20+/m0/s1

AuxInfo 1/0/N:17,5,6,4,2,3,1,7,8,18,9,10,19,15,13,12,11,14,16,20,30,28,29,21,22,23,24,26,25,27/E:(2,3)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;s2d3;s4d7;s7d11;s5d6;d8;;;s16s17;s11s18s19;s9d10;d9;s16;d23;s8s12s24;s10s18s22;s20;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s27;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-2.9845,.0503,0;-.064,3.0922,0;1.671,3.0948,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.8027,3.6012,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-2.9301,.5474,0;-.4982,3.3402,0;2.1043,3.3442,0;-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 CHEMBL5195964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.sdf

Formula	C₂₀H₁₇ClF₂N₆O
MW	430.85
InChIKey	MUHRALFAKRZXPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4819
PSA	81.65
MR	105.567
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.79721
PM7_Total_Energy_ev	-5293.45715
PM7_Electronic_Energy_ev	-41808.20269
PM7_Dipole_Debye	7.37362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	396.32
PM7_COSMO_Volue_cubic_ang	473.31
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.726
PM7_Electronigativity_ev	5.726
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.8958027566539926
OPENEYE_Name	(2~{R},3~{S})-3-[1-(4-chlorophenyl)triazol-4-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)Cl)C)O)F)F
Canonical_SMILES	Clc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C
InChI	1/C20H17ClF2N6O/c1-13(19-9-29(27-26-19)16-5-2-14(21)3-6-16)20(30,10-28-12-24-11-25-28)17-7-4-15(22)8-18(17)23/h2-9,11-13,30H,10H2,1H3
InChI_3D	1S/C20H17ClF2N6O/c1-13(19-9-29(27-26-19)16-5-2-14(21)3-6-16)20(30,10-28-12-24-11-25-28)17-7-4-15(22)8-18(17)23/h2-9,11-13,30H,10H2,1H3/t13-,20+/m0/s1
AuxInfo	1/0/N:17,5,6,4,2,3,1,7,8,18,9,10,19,15,13,12,11,14,16,20,30,28,29,21,22,23,24,26,25,27/E:(2,3)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;s2d3;s4d7;s7d11;s5d6;d8;;;s16s17;s11s18s19;s9d10;d9;s16;d23;s8s12s24;s10s18s22;s20;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s27;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-2.9845,.0503,0;-.064,3.0922,0;1.671,3.0948,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.8027,3.6012,0;.3065,-.9518,0;.5259,-2.3489,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-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;-4.7066,.2425,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-2.9301,.5474,0;-.4982,3.3402,0;2.1043,3.3442,0;-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	CHEMBL5195964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195964.sdf