CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190296 (2532493)

Formula C₁₈H₁₂F₃N₇O

MW 399.34

InChIKey NQJOETVNBFPTDU-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.7954

PSA 122.47

MR 96.2493

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.94032

PM7_Total_Energy_ev -5366.0853

PM7_Electronic_Energy_ev -36976.7513

PM7_Dipole_Debye 7.09354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -1.947

PM7_COSMO_Area_square_ang 384.53

PM7_COSMO_Volue_cubic_ang 420.84

PM7_Electron_Affinity_ev 1.947

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -5.7315

PM7_Electronigativity_ev 5.7315

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 4.340083531510107

OPENEYE_Name 4-(1~{H}-indazol-5-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1cc2c(cc1c3cc(nc(n3)C(=O)NN)c4ccc(nc4)C(F)(F)F)cn[nH]2

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccc2c(c1)cn[nH]2)c1ccc(nc1)C(F)(F)F

InChI 1/C18H12F3N7O/c19-18(20,21)15-4-2-10(7-23-15)14-6-13(25-16(26-14)17(29)27-22)9-1-3-12-11(5-9)8-24-28-12/h1-8H,22H2,(H,24,28)(H,27,29)/f/h27-28H

InChI_3D 1S/C18H12F3N7O/c19-18(20,21)15-4-2-10(7-23-15)14-6-13(25-16(26-14)17(29)27-22)9-1-3-12-11(5-9)8-24-28-12/h1-8H,22H2,(H,24,28)(H,27,29)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,10,11,9,12,13,14,15,16,17,18,27,28,29,24,19,20,21,22,25,23,26/E:(19,20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s1d5;s2d8;s3d9;d6s10;s6s11;s4;;s16;s15;s8d15;d7;s13d16;d14s16;s12s20;;s17s24;d17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s24;s25;/rC:0,1.0058,0;-4.3332,-.4947,0;.868,1.5137,0;-5.2007,.0029,0;.868,-.4979,0;-1.735,.0026,0;2.6938,-.3126,0;-3.4656,1.008,0;1.736,-.0013,0;;-3.4657,.0028,0;1.736,1.0058,0;-.8653,-.5012,0;-2.6004,-.4985,0;-5.2006,1.0081,0;-1.735,-2.0023,0;-1.7393,-3.0023,0;-6.0681,1.5056,0;-4.3331,1.5157,0;3.2858,.5022,0;-.861,-1.5062,0;-2.6047,-1.4985,0;2.6938,1.3168,0;-.8799,-4.5061,0;-.8755,-3.5061,0;-2.6075,-3.4985,0;-6.5656,.6381,0;-5.5706,2.373,0;-6.9356,2.003,0;-.4337,1.2545,0;-4.3332,-.9947,0;.868,2.0137,0;-5.6333,-.2477,0;.8677,-.9979,0;-1.735,.5026,0;2.8483,-.7881,0;-3.0319,1.2567,0;2.8483,1.7923,0;-.448,-4.758,0;-1.314,-4.7542,0;-.4414,-3.258,0;

Duplicates CHEMBL5190296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.sdf

Formula	C₁₈H₁₂F₃N₇O
MW	399.34
InChIKey	NQJOETVNBFPTDU-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.7954
PSA	122.47
MR	96.2493
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.94032
PM7_Total_Energy_ev	-5366.0853
PM7_Electronic_Energy_ev	-36976.7513
PM7_Dipole_Debye	7.09354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-1.947
PM7_COSMO_Area_square_ang	384.53
PM7_COSMO_Volue_cubic_ang	420.84
PM7_Electron_Affinity_ev	1.947
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-5.7315
PM7_Electronigativity_ev	5.7315
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	4.340083531510107
OPENEYE_Name	4-(1~{H}-indazol-5-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc2c(cc1c3cc(nc(n3)C(=O)NN)c4ccc(nc4)C(F)(F)F)cn[nH]2
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccc2c(c1)cn[nH]2)c1ccc(nc1)C(F)(F)F
InChI	1/C18H12F3N7O/c19-18(20,21)15-4-2-10(7-23-15)14-6-13(25-16(26-14)17(29)27-22)9-1-3-12-11(5-9)8-24-28-12/h1-8H,22H2,(H,24,28)(H,27,29)/f/h27-28H
InChI_3D	1S/C18H12F3N7O/c19-18(20,21)15-4-2-10(7-23-15)14-6-13(25-16(26-14)17(29)27-22)9-1-3-12-11(5-9)8-24-28-12/h1-8H,22H2,(H,24,28)(H,27,29)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,10,11,9,12,13,14,15,16,17,18,27,28,29,24,19,20,21,22,25,23,26/E:(19,20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s1d5;s2d8;s3d9;d6s10;s6s11;s4;;s16;s15;s8d15;d7;s13d16;d14s16;s12s20;;s17s24;d17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s24;s25;/rC:0,1.0058,0;-4.3332,-.4947,0;.868,1.5137,0;-5.2007,.0029,0;.868,-.4979,0;-1.735,.0026,0;2.6938,-.3126,0;-3.4656,1.008,0;1.736,-.0013,0;;-3.4657,.0028,0;1.736,1.0058,0;-.8653,-.5012,0;-2.6004,-.4985,0;-5.2006,1.0081,0;-1.735,-2.0023,0;-1.7393,-3.0023,0;-6.0681,1.5056,0;-4.3331,1.5157,0;3.2858,.5022,0;-.861,-1.5062,0;-2.6047,-1.4985,0;2.6938,1.3168,0;-.8799,-4.5061,0;-.8755,-3.5061,0;-2.6075,-3.4985,0;-6.5656,.6381,0;-5.5706,2.373,0;-6.9356,2.003,0;-.4337,1.2545,0;-4.3332,-.9947,0;.868,2.0137,0;-5.6333,-.2477,0;.8677,-.9979,0;-1.735,.5026,0;2.8483,-.7881,0;-3.0319,1.2567,0;2.8483,1.7923,0;-.448,-4.758,0;-1.314,-4.7542,0;-.4414,-3.258,0;
Duplicates	CHEMBL5190296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190296.sdf