CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199215 (2542169)

Formula C₂₁H₁₇F₂N₇O

MW 421.41

InChIKey RPZPVJABIYOUOU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.70018

PSA 105.44

MR 105.272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.33269

PM7_Total_Energy_ev -5334.8807

PM7_Electronic_Energy_ev -42482.98344

PM7_Dipole_Debye 6.01527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -1.876

PM7_COSMO_Area_square_ang 401.72

PM7_COSMO_Volue_cubic_ang 479.74

PM7_Electron_Affinity_ev 1.876

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.9765

PM7_Electronigativity_ev 5.9765

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 4.355389860992562

OPENEYE_Name 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]benzonitrile

SMILES C(#N)c1ccc(cc1)n2cc(nn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O

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

InChI 1/C21H17F2N7O/c1-14(20-10-30(28-27-20)17-5-2-15(9-24)3-6-17)21(31,11-29-13-25-12-26-29)18-7-4-16(22)8-19(18)23/h2-8,10,12-14,31H,11H2,1H3

InChI_3D 1S/C21H17F2N7O/c1-14(20-10-30(28-27-20)17-5-2-15(9-24)3-6-17)21(31,11-29-13-25-12-26-29)18-7-4-16(22)8-19(18)23/h2-8,10,12-14,31H,11H2,1H3/t14-,21+/m0/s1

AuxInfo 1/0/N:18,2,3,7,5,6,4,8,1,9,19,10,11,20,12,15,14,13,16,17,21,30,31,22,23,24,25,26,28,27,29/E:(2,3)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;;s1s2d3;s4;s5d6;s7d8;s8d13;d9;;;s17s18;s13s19s20;t1;s10d11;d10;s17;d25;s9s14s26;s11s19s24;s21;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s29;/rC:.8012,4.6012,0;1.671,3.105,0;-.064,3.1024,0;-2.1763,-.5386,0;1.6725,2.0998,0;-.0625,2.0972,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;.8027,3.6012,0;-2.2856,-1.5378,0;.8058,1.5908,0;-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;.7996,5.6012,0;-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;2.1032,3.3563,0;-.4971,3.3523,0;-1.7189,-.3365,0;2.1066,1.8518,0;-.4959,1.8478,0;-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 CHEMBL5199215

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.sdf

Formula	C₂₁H₁₇F₂N₇O
MW	421.41
InChIKey	RPZPVJABIYOUOU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.70018
PSA	105.44
MR	105.272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.33269
PM7_Total_Energy_ev	-5334.8807
PM7_Electronic_Energy_ev	-42482.98344
PM7_Dipole_Debye	6.01527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-1.876
PM7_COSMO_Area_square_ang	401.72
PM7_COSMO_Volue_cubic_ang	479.74
PM7_Electron_Affinity_ev	1.876
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.9765
PM7_Electronigativity_ev	5.9765
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	4.355389860992562
OPENEYE_Name	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]benzonitrile
SMILES	C(#N)c1ccc(cc1)n2cc(nn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O
Canonical_SMILES	N#Cc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C21H17F2N7O/c1-14(20-10-30(28-27-20)17-5-2-15(9-24)3-6-17)21(31,11-29-13-25-12-26-29)18-7-4-16(22)8-19(18)23/h2-8,10,12-14,31H,11H2,1H3
InChI_3D	1S/C21H17F2N7O/c1-14(20-10-30(28-27-20)17-5-2-15(9-24)3-6-17)21(31,11-29-13-25-12-26-29)18-7-4-16(22)8-19(18)23/h2-8,10,12-14,31H,11H2,1H3/t14-,21+/m0/s1
AuxInfo	1/0/N:18,2,3,7,5,6,4,8,1,9,19,10,11,20,12,15,14,13,16,17,21,30,31,22,23,24,25,26,28,27,29/E:(2,3)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;;;;s1s2d3;s4;s5d6;s7d8;s8d13;d9;;;s17s18;s13s19s20;t1;s10d11;d10;s17;d25;s9s14s26;s11s19s24;s21;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s29;/rC:.8012,4.6012,0;1.671,3.105,0;-.064,3.1024,0;-2.1763,-.5386,0;1.6725,2.0998,0;-.0625,2.0972,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;.8027,3.6012,0;-2.2856,-1.5378,0;.8058,1.5908,0;-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;.7996,5.6012,0;-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;2.1032,3.3563,0;-.4971,3.3523,0;-1.7189,-.3365,0;2.1066,1.8518,0;-.4959,1.8478,0;-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	CHEMBL5199215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199215.sdf