CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196928 (2539774)

Formula C₁₈H₁₂F₅N₅O₂

MW 425.32

InChIKey IWMWYYAFNVPADO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.5205

PSA 103.02

MR 93.1916

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.26693

PM7_Total_Energy_ev -6221.3185

PM7_Electronic_Energy_ev -41633.31217

PM7_Dipole_Debye 7.10044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev -2.012

PM7_COSMO_Area_square_ang 397.54

PM7_COSMO_Volue_cubic_ang 439.33

PM7_Electron_Affinity_ev 2.012

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -6.049

PM7_Electronigativity_ev 6.049

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 4.531880232846173

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

SMILES c1cc(cc(c1)OC(F)F)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cccc(c1)OC(F)F)c1ccc(nc1)C(F)(F)F

InChI 1/C18H12F5N5O2/c19-17(20)30-11-3-1-2-9(6-11)12-7-13(27-15(26-12)16(29)28-24)10-4-5-14(25-8-10)18(21,22)23/h1-8,17H,24H2,(H,28,29)/f/h28H

InChI_3D 1S/C18H12F5N5O2/c19-17(20)30-11-3-1-2-9(6-11)12-7-13(27-15(26-12)16(29)28-24)10-4-5-14(25-8-10)18(21,22)23/h1-8,17H,24H2,(H,28,29)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,28,29,30,22,19,20,21,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;s14;s8d14;s12d15;d13s15;;s16s22;d16;s11s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s22;s23;/rC:1.7178,-4.005,0;1.7265,-3.0051,0;;2.5854,-4.5127,0;-.8675,.4975,0;3.4616,-3.0152,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;3.4617,-4.0203,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;4.319,-5.5253,0;-1.735,2.0001,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;5.1999,-.0039,0;4.3317,1.4948,0;4.3248,-4.5253,0;5.319,-5.5311,0;4.3132,-6.5253,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.283,-4.2519,0;1.2949,-2.7526,0;0,-.5,0;2.581,-5.0127,0;-1.3001,.2469,0;3.8953,-2.7664,0;1.2949,-1.2525,0;1.3012,1.7514,0;3.819,-5.5224,0;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;

Duplicates CHEMBL5196928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.sdf

Formula	C₁₈H₁₂F₅N₅O₂
MW	425.32
InChIKey	IWMWYYAFNVPADO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.5205
PSA	103.02
MR	93.1916
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.26693
PM7_Total_Energy_ev	-6221.3185
PM7_Electronic_Energy_ev	-41633.31217
PM7_Dipole_Debye	7.10044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	-2.012
PM7_COSMO_Area_square_ang	397.54
PM7_COSMO_Volue_cubic_ang	439.33
PM7_Electron_Affinity_ev	2.012
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-6.049
PM7_Electronigativity_ev	6.049
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	4.531880232846173
OPENEYE_Name	4-[3-(difluoromethoxy)phenyl]-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(cc(c1)OC(F)F)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cccc(c1)OC(F)F)c1ccc(nc1)C(F)(F)F
InChI	1/C18H12F5N5O2/c19-17(20)30-11-3-1-2-9(6-11)12-7-13(27-15(26-12)16(29)28-24)10-4-5-14(25-8-10)18(21,22)23/h1-8,17H,24H2,(H,28,29)/f/h28H
InChI_3D	1S/C18H12F5N5O2/c19-17(20)30-11-3-1-2-9(6-11)12-7-13(27-15(26-12)16(29)28-24)10-4-5-14(25-8-10)18(21,22)23/h1-8,17H,24H2,(H,28,29)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,28,29,30,22,19,20,21,23,24,25/E:(19,20)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;s14;s8d14;s12d15;d13s15;;s16s22;d16;s11s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s22;s23;/rC:1.7178,-4.005,0;1.7265,-3.0051,0;;2.5854,-4.5127,0;-.8675,.4975,0;3.4616,-3.0152,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;3.4617,-4.0203,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;4.319,-5.5253,0;-1.735,2.0001,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;5.1999,-.0039,0;4.3317,1.4948,0;4.3248,-4.5253,0;5.319,-5.5311,0;4.3132,-6.5253,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.283,-4.2519,0;1.2949,-2.7526,0;0,-.5,0;2.581,-5.0127,0;-1.3001,.2469,0;3.8953,-2.7664,0;1.2949,-1.2525,0;1.3012,1.7514,0;3.819,-5.5224,0;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;
Duplicates	CHEMBL5196928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196928.sdf