CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197387 (2540255)

Formula C₁₇H₁₁ClF₃N₅O

MW 393.76

InChIKey CNKRGRHUCUWHEI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.5725

PSA 93.79

MR 91.6076

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.25367

PM7_Total_Energy_ev -5125.37374

PM7_Electronic_Energy_ev -33904.73882

PM7_Dipole_Debye 6.55279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -2.012

PM7_COSMO_Area_square_ang 375.97

PM7_COSMO_Volue_cubic_ang 411.27

PM7_Electron_Affinity_ev 2.012

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -6.068

PM7_Electronigativity_ev 6.068

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 4.539031558185404

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

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

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

InChI 1/C17H11ClF3N5O/c18-11-3-1-2-9(6-11)12-7-13(25-15(24-12)16(27)26-22)10-4-5-14(23-8-10)17(19,20)21/h1-8H,22H2,(H,26,27)/f/h26H

InChI_3D 1S/C17H11ClF3N5O/c18-11-3-1-2-9(6-11)12-7-13(25-15(24-12)16(27)26-22)10-4-5-14(23-8-10)17(19,20)21/h1-8H,22H2,(H,26,27)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,27,24,25,26,21,18,19,20,22,23/E:(19,20,21)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOFFFClHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;s14;s8d14;s12d15;d13s15;;s16s21;d16;s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;/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;-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;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;4.3248,-4.5253,0;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;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;

Duplicates CHEMBL5197387

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.sdf

Formula	C₁₇H₁₁ClF₃N₅O
MW	393.76
InChIKey	CNKRGRHUCUWHEI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.5725
PSA	93.79
MR	91.6076
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.25367
PM7_Total_Energy_ev	-5125.37374
PM7_Electronic_Energy_ev	-33904.73882
PM7_Dipole_Debye	6.55279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-2.012
PM7_COSMO_Area_square_ang	375.97
PM7_COSMO_Volue_cubic_ang	411.27
PM7_Electron_Affinity_ev	2.012
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-6.068
PM7_Electronigativity_ev	6.068
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	4.539031558185404
OPENEYE_Name	4-(3-chlorophenyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(cc(c1)Cl)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cccc(c1)Cl)c1ccc(nc1)C(F)(F)F
InChI	1/C17H11ClF3N5O/c18-11-3-1-2-9(6-11)12-7-13(25-15(24-12)16(27)26-22)10-4-5-14(23-8-10)17(19,20)21/h1-8H,22H2,(H,26,27)/f/h26H
InChI_3D	1S/C17H11ClF3N5O/c18-11-3-1-2-9(6-11)12-7-13(25-15(24-12)16(27)26-22)10-4-5-14(23-8-10)17(19,20)21/h1-8H,22H2,(H,26,27)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,27,24,25,26,21,18,19,20,22,23/E:(19,20,21)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOFFFClHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;s14;s8d14;s12d15;d13s15;;s16s21;d16;s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;/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;-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;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;4.3248,-4.5253,0;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;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;
Duplicates	CHEMBL5197387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197387.sdf