CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197504_p0 (2540376)

Formula C₁₈H₁₁Cl₂F₃N₄O₃

MW 459.22

InChIKey IHWHBAHCYJCLAH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.6727

PSA 84.42

MR 106.549

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.7512

PM7_Total_Energy_ev -5919.9286

PM7_Electronic_Energy_ev -43503.22544

PM7_Dipole_Debye 5.49268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 387.71

PM7_COSMO_Volue_cubic_ang 453.92

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.7925997624703087

OPENEYE_Name 3-chloro-4-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione

SMILES c1cc(cc(c1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(c(c1)C(F)(F)F)Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C18H11Cl2F3N4O3/c19-8-1-2-12(10(5-8)18(21,22)23)30-17-9-3-4-27(6-11(9)24-7-25-17)14-13(20)15(28)26-16(14)29/h1-2,5,7H,3-4,6H2,(H,26,28,29)/f/h26H

InChI_3D 1S/C18H11Cl2F3N4O3/c19-8-1-2-12(10(5-8)18(21,22)23)30-17-9-3-4-27(6-11(9)24-7-25-17)14-13(20)15(28)26-16(14)29/h1-2,5,7H,3-4,6H2,(H,26,28,29)

AuxInfo 1/1/N:2,1,15,17,3,16,4,8,5,6,9,7,12,11,14,13,10,18,29,30,26,27,28,19,20,21,22,24,23,25/E:(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNOOOFFFClClHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d5;s5;;d11;s11;s12;s5;s9;s15;s6;d4s9;s4d10;s13s14;s11s16s17;d13;d14;s7s10;s18;s18;s18;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s21;/rC:-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;0,-1.0057,0;1.7358,0,0;.0048,3.0078,0;.0019,2.0078,0;-1.7392,3.013,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.8715,3.5066,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;.3728,4.3733,0;1.3703,2.6398,0;1.7383,4.0053,0;-2.6052,3.513,0;3.7035,-3.1686,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;6.4248,-1.7849,0;

Duplicates CHEMBL5197504_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.sdf

Formula	C₁₈H₁₁Cl₂F₃N₄O₃
MW	459.22
InChIKey	IHWHBAHCYJCLAH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.6727
PSA	84.42
MR	106.549
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.7512
PM7_Total_Energy_ev	-5919.9286
PM7_Electronic_Energy_ev	-43503.22544
PM7_Dipole_Debye	5.49268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	387.71
PM7_COSMO_Volue_cubic_ang	453.92
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.7925997624703087
OPENEYE_Name	3-chloro-4-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(F)(F)F)Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C18H11Cl2F3N4O3/c19-8-1-2-12(10(5-8)18(21,22)23)30-17-9-3-4-27(6-11(9)24-7-25-17)14-13(20)15(28)26-16(14)29/h1-2,5,7H,3-4,6H2,(H,26,28,29)/f/h26H
InChI_3D	1S/C18H11Cl2F3N4O3/c19-8-1-2-12(10(5-8)18(21,22)23)30-17-9-3-4-27(6-11(9)24-7-25-17)14-13(20)15(28)26-16(14)29/h1-2,5,7H,3-4,6H2,(H,26,28,29)
AuxInfo	1/1/N:2,1,15,17,3,16,4,8,5,6,9,7,12,11,14,13,10,18,29,30,26,27,28,19,20,21,22,24,23,25/E:(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNOOOFFFClClHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d5;s5;;d11;s11;s12;s5;s9;s15;s6;d4s9;s4d10;s13s14;s11s16s17;d13;d14;s7s10;s18;s18;s18;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s21;/rC:-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;0,-1.0057,0;1.7358,0,0;.0048,3.0078,0;.0019,2.0078,0;-1.7392,3.013,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.8715,3.5066,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;.3728,4.3733,0;1.3703,2.6398,0;1.7383,4.0053,0;-2.6052,3.513,0;3.7035,-3.1686,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;6.4248,-1.7849,0;
Duplicates	CHEMBL5197504_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p0.sdf