CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185195 (2526957)

Formula C₁₆H₁₂F₃N₇O

MW 375.32

InChIKey RRTZJIQIPGASFJ-HFVXRDAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 3.4775

PSA 132.7

MR 88.797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.06658

PM7_Total_Energy_ev -5121.57404

PM7_Electronic_Energy_ev -34054.84765

PM7_Dipole_Debye 3.38777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -1.909

PM7_COSMO_Area_square_ang 366.22

PM7_COSMO_Volue_cubic_ang 396.48

PM7_Electron_Affinity_ev 1.909

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -5.691

PM7_Electronigativity_ev 5.691

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 4.281792834479112

OPENEYE_Name 4-(6-amino-3-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccc(nc3)N)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccc(nc1)N)c1ccc(nc1)C(F)(F)F

InChI 1/C16H12F3N7O/c17-16(18,19)12-3-1-8(6-22-12)10-5-11(9-2-4-13(20)23-7-9)25-14(24-10)15(27)26-21/h1-7H,21H2,(H2,20,23)(H,26,27)/f/h26H,20H2

InChI_3D 1S/C16H12F3N7O/c17-16(18,19)12-3-1-8(6-22-12)10-5-11(9-2-4-13(20)23-7-9)25-14(24-10)15(27)26-21/h1-7H,21H2,(H2,20,23)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,21,22,17,18,19,20,23,24/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s2d7;d5s8;s5s9;s3;s4;;s14;s12;s6d12;s7d13;s10d14;d11s14;s13;;s15s22;d15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;/rC:;3.4525,-3.0152,0;-.8675,.4975,0;3.4525,-4.0153,0;1.7284,-1.0088,0;.8675,1.5027,0;1.7174,-3.0103,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;2.5805,-4.5153,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;1.7085,-4.0154,0;2.6024,.5,0;3.4632,-1.0164,0;2.5806,-5.5153,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;3.8862,-2.7665,0;-1.3001,.2469,0;3.8851,-4.2659,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.2858,-2.7578,0;3.0136,-5.7653,0;2.1476,-5.7654,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5185195

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.sdf

Formula	C₁₆H₁₂F₃N₇O
MW	375.32
InChIKey	RRTZJIQIPGASFJ-HFVXRDAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	3.4775
PSA	132.7
MR	88.797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.06658
PM7_Total_Energy_ev	-5121.57404
PM7_Electronic_Energy_ev	-34054.84765
PM7_Dipole_Debye	3.38777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-1.909
PM7_COSMO_Area_square_ang	366.22
PM7_COSMO_Volue_cubic_ang	396.48
PM7_Electron_Affinity_ev	1.909
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-5.691
PM7_Electronigativity_ev	5.691
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	4.281792834479112
OPENEYE_Name	4-(6-amino-3-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccc(nc3)N)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccc(nc1)N)c1ccc(nc1)C(F)(F)F
InChI	1/C16H12F3N7O/c17-16(18,19)12-3-1-8(6-22-12)10-5-11(9-2-4-13(20)23-7-9)25-14(24-10)15(27)26-21/h1-7H,21H2,(H2,20,23)(H,26,27)/f/h26H,20H2
InChI_3D	1S/C16H12F3N7O/c17-16(18,19)12-3-1-8(6-22-12)10-5-11(9-2-4-13(20)23-7-9)25-14(24-10)15(27)26-21/h1-7H,21H2,(H2,20,23)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,21,22,17,18,19,20,23,24/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s2d7;d5s8;s5s9;s3;s4;;s14;s12;s6d12;s7d13;s10d14;d11s14;s13;;s15s22;d15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;/rC:;3.4525,-3.0152,0;-.8675,.4975,0;3.4525,-4.0153,0;1.7284,-1.0088,0;.8675,1.5027,0;1.7174,-3.0103,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;2.5805,-4.5153,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;1.7085,-4.0154,0;2.6024,.5,0;3.4632,-1.0164,0;2.5806,-5.5153,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;3.8862,-2.7665,0;-1.3001,.2469,0;3.8851,-4.2659,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.2858,-2.7578,0;3.0136,-5.7653,0;2.1476,-5.7654,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5185195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185195.sdf