CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187398 (2529305)

Formula C₁₅H₁₄ClF₃N₄O₂

MW 374.75

InChIKey SAVMJUHJYRVYDB-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.5856

PSA 78.09

MR 86.1794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.87486

PM7_Total_Energy_ev -5030.1634

PM7_Electronic_Energy_ev -37452.26229

PM7_Dipole_Debye 2.65798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 295.88

PM7_COSMO_Volue_cubic_ang 402.77

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.0744229699666294

OPENEYE_Name 2-[(5-chloro-6-oxo-1~{H}-pyridazin-4-yl)-methyl-amino]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)CN(c2cn[nH]c(=O)c2Cl)C)C(F)(F)F

Canonical_SMILES O=C(CN(c1cn[nH]c(=O)c1Cl)C)NCc1ccccc1C(F)(F)F

InChI 1/C15H14ClF3N4O2/c1-23(11-7-21-22-14(25)13(11)16)8-12(24)20-6-9-4-2-3-5-10(9)15(17,18)19/h2-5,7H,6,8H2,1H3,(H,20,24)(H,22,25)/f/h20,22H

InChI_3D 1S/C15H14ClF3N4O2/c1-23(11-7-21-22-14(25)13(11)16)8-12(24)20-6-9-4-2-3-5-10(9)15(17,18)19/h2-5,7H,6,8H2,1H3,(H,20,24)(H,22,25)

AuxInfo 1/1/N:12,1,2,3,4,13,7,14,5,6,8,11,9,10,15,25,22,23,24,18,16,17,19,21,20/E:(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;s5;s11;s6;d7;s10s16;s11s13;s8s12s14;d10;d11;s15;s15;s15;s9;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-4.9767,-5.8803,0;-5.8456,-5.3853,0;-4.1107,-5.3802,0;-5.8486,-4.3801,0;-4.1136,-4.375,0;-4.9826,-3.8699,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.7321,-2,0;.866,-1.5,0;-2.5981,-3.5,0;-.866,-1.5,0;-4.9856,-2.8699,0;.8674,1.5027,0;0,2.0102,0;-1.7321,-3,0;0,-1,0;-1.7349,2.0002,0;-2.5981,-1.5,0;-5.9856,-2.8728,0;-3.9856,-2.8669,0;-4.9885,-1.8699,0;-1.7327,-.0036,0;-4.9752,-6.3803,0;-6.2776,-5.6372,0;-3.6773,-5.6295,0;-6.2831,-4.1327,0;1.3001,.247,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-1.116,-1.067,0;-.616,-1.933,0;0,2.5102,0;-1.299,-3.25,0;

Duplicates CHEMBL5187398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.sdf

Formula	C₁₅H₁₄ClF₃N₄O₂
MW	374.75
InChIKey	SAVMJUHJYRVYDB-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.5856
PSA	78.09
MR	86.1794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.87486
PM7_Total_Energy_ev	-5030.1634
PM7_Electronic_Energy_ev	-37452.26229
PM7_Dipole_Debye	2.65798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	295.88
PM7_COSMO_Volue_cubic_ang	402.77
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.0744229699666294
OPENEYE_Name	2-[(5-chloro-6-oxo-1~{H}-pyridazin-4-yl)-methyl-amino]-~{N}-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)CN(c2cn[nH]c(=O)c2Cl)C)C(F)(F)F
Canonical_SMILES	O=C(CN(c1cn[nH]c(=O)c1Cl)C)NCc1ccccc1C(F)(F)F
InChI	1/C15H14ClF3N4O2/c1-23(11-7-21-22-14(25)13(11)16)8-12(24)20-6-9-4-2-3-5-10(9)15(17,18)19/h2-5,7H,6,8H2,1H3,(H,20,24)(H,22,25)/f/h20,22H
InChI_3D	1S/C15H14ClF3N4O2/c1-23(11-7-21-22-14(25)13(11)16)8-12(24)20-6-9-4-2-3-5-10(9)15(17,18)19/h2-5,7H,6,8H2,1H3,(H,20,24)(H,22,25)
AuxInfo	1/1/N:12,1,2,3,4,13,7,14,5,6,8,11,9,10,15,25,22,23,24,18,16,17,19,21,20/E:(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;s5;s11;s6;d7;s10s16;s11s13;s8s12s14;d10;d11;s15;s15;s15;s9;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-4.9767,-5.8803,0;-5.8456,-5.3853,0;-4.1107,-5.3802,0;-5.8486,-4.3801,0;-4.1136,-4.375,0;-4.9826,-3.8699,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;-1.7321,-2,0;.866,-1.5,0;-2.5981,-3.5,0;-.866,-1.5,0;-4.9856,-2.8699,0;.8674,1.5027,0;0,2.0102,0;-1.7321,-3,0;0,-1,0;-1.7349,2.0002,0;-2.5981,-1.5,0;-5.9856,-2.8728,0;-3.9856,-2.8669,0;-4.9885,-1.8699,0;-1.7327,-.0036,0;-4.9752,-6.3803,0;-6.2776,-5.6372,0;-3.6773,-5.6295,0;-6.2831,-4.1327,0;1.3001,.247,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-1.116,-1.067,0;-.616,-1.933,0;0,2.5102,0;-1.299,-3.25,0;
Duplicates	CHEMBL5187398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187398.sdf