CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191533 (2533871)

Formula C₁₉H₁₃F₆N₅O

MW 441.34

InChIKey VSNORATVKSNMOX-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.8698

PSA 86.69

MR 97.6034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36426

PM7_Total_Energy_ev -6529.13983

PM7_Electronic_Energy_ev -46835.11533

PM7_Dipole_Debye 4.27849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 385.96

PM7_COSMO_Volue_cubic_ang 464.31

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -5.5905

PM7_Electronigativity_ev 5.5905

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 3.8599098740274176

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-pyrazol-1-yl]-2-pyrimidin-5-yl-prop-2-enamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2c(cn(n2)C=C(c3cncnc3)C(=O)N)C

Canonical_SMILES NC(=O)/C(=C/n1cc(c(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)/c1cncnc1

InChI 1/C19H13F6N5O/c1-10-7-30(8-15(17(26)31)12-5-27-9-28-6-12)29-16(10)11-2-13(18(20,21)22)4-14(3-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/f/h26H2

InChI_3D 1S/C19H13F6N5O/c1-10-7-30(8-15(17(26)31)12-5-27-9-28-6-12)29-16(10)11-2-13(18(20,21)22)4-14(3-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/b15-8+

AuxInfo 1/1/N:17,1,2,3,4,5,6,14,7,12,8,9,10,11,15,13,16,18,19,26,27,28,29,30,31,24,20,21,22,23,25/E:(2,3)(5,6)(13,14)(18,19)(20,21,22,23,24,25)(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHH/rB:;;;;;;d1s2;d4s5;s1d3;d2s3;d6;s8s12;;s9w14;s15;s12;s10;s11;s4d7;d5s7;d13;s6s14s22;s16;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s17;s24;s24;/rC:-4.7186,-1.3306,0;-4.897,-3.0565,0;-6.3024,-2.0391,0;0,1.0051,0;.8674,-.4976,0;-1.8336,-2.9985,0;1.7348,1.0051,0;-4.3076,-2.2422,0;;-5.713,-1.2249,0;-5.8974,-2.9591,0;-2.8126,-3.2095,0;-3.3127,-2.3436,0;-.864,-1.5012,0;-.8653,-.5012,0;-1.732,-.0024,0;-3.218,-4.1236,0;-6.12,-.3114,0;-6.4838,-3.7691,0;.8674,1.5126,0;1.7348,0,0;-2.648,-1.596,0;-1.7293,-2.0024,0;-1.7334,.9976,0;-2.5974,-.5036,0;-7.0334,-.7185,0;-5.2066,.0956,0;-6.527,.602,0;-5.6738,-4.3555,0;-7.2938,-3.1827,0;-7.0702,-4.5791,0;-4.4254,-.9255,0;-4.6915,-3.5123,0;-6.7996,-1.9863,0;-.4337,1.2538,0;.8674,-.9976,0;-1.4615,-3.3325,0;2.1685,1.2538,0;-.4306,-1.7506,0;-2.761,-4.3263,0;-3.6751,-3.9209,0;-3.4207,-4.5807,0;-1.3008,1.2482,0;-2.1668,1.247,0;

Duplicates CHEMBL5191533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.sdf

Formula	C₁₉H₁₃F₆N₅O
MW	441.34
InChIKey	VSNORATVKSNMOX-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.8698
PSA	86.69
MR	97.6034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36426
PM7_Total_Energy_ev	-6529.13983
PM7_Electronic_Energy_ev	-46835.11533
PM7_Dipole_Debye	4.27849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	385.96
PM7_COSMO_Volue_cubic_ang	464.31
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-5.5905
PM7_Electronigativity_ev	5.5905
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	3.8599098740274176
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-pyrazol-1-yl]-2-pyrimidin-5-yl-prop-2-enamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2c(cn(n2)C=C(c3cncnc3)C(=O)N)C
Canonical_SMILES	NC(=O)/C(=C/n1cc(c(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)/c1cncnc1
InChI	1/C19H13F6N5O/c1-10-7-30(8-15(17(26)31)12-5-27-9-28-6-12)29-16(10)11-2-13(18(20,21)22)4-14(3-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/f/h26H2
InChI_3D	1S/C19H13F6N5O/c1-10-7-30(8-15(17(26)31)12-5-27-9-28-6-12)29-16(10)11-2-13(18(20,21)22)4-14(3-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/b15-8+
AuxInfo	1/1/N:17,1,2,3,4,5,6,14,7,12,8,9,10,11,15,13,16,18,19,26,27,28,29,30,31,24,20,21,22,23,25/E:(2,3)(5,6)(13,14)(18,19)(20,21,22,23,24,25)(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHH/rB:;;;;;;d1s2;d4s5;s1d3;d2s3;d6;s8s12;;s9w14;s15;s12;s10;s11;s4d7;d5s7;d13;s6s14s22;s16;d16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s17;s24;s24;/rC:-4.7186,-1.3306,0;-4.897,-3.0565,0;-6.3024,-2.0391,0;0,1.0051,0;.8674,-.4976,0;-1.8336,-2.9985,0;1.7348,1.0051,0;-4.3076,-2.2422,0;;-5.713,-1.2249,0;-5.8974,-2.9591,0;-2.8126,-3.2095,0;-3.3127,-2.3436,0;-.864,-1.5012,0;-.8653,-.5012,0;-1.732,-.0024,0;-3.218,-4.1236,0;-6.12,-.3114,0;-6.4838,-3.7691,0;.8674,1.5126,0;1.7348,0,0;-2.648,-1.596,0;-1.7293,-2.0024,0;-1.7334,.9976,0;-2.5974,-.5036,0;-7.0334,-.7185,0;-5.2066,.0956,0;-6.527,.602,0;-5.6738,-4.3555,0;-7.2938,-3.1827,0;-7.0702,-4.5791,0;-4.4254,-.9255,0;-4.6915,-3.5123,0;-6.7996,-1.9863,0;-.4337,1.2538,0;.8674,-.9976,0;-1.4615,-3.3325,0;2.1685,1.2538,0;-.4306,-1.7506,0;-2.761,-4.3263,0;-3.6751,-3.9209,0;-3.4207,-4.5807,0;-1.3008,1.2482,0;-2.1668,1.247,0;
Duplicates	CHEMBL5191533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191533.sdf