CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187587_p0 (2529507)

Formula C₁₉H₁₃ClF₄N₄O₃

MW 456.79

InChIKey DPATUHNUTTZBBN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 47

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 3.03

logP 3.4668

PSA 84.42

MR 106.463

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.72274

PM7_Total_Energy_ev -6268.76036

PM7_Electronic_Energy_ev -46556.67261

PM7_Dipole_Debye 6.0655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 390.75

PM7_COSMO_Volue_cubic_ang 457.25

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.7178488894764676

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

SMILES c1cc(cc(c1Oc2c3c(nc(n2)C)CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)F

Canonical_SMILES Cc1nc2CN(CCc2c(n1)Oc1ccc(cc1C(F)(F)F)F)C1=C(Cl)C(=O)NC1=O

InChI 1/C19H13ClF4N4O3/c1-8-25-12-7-28(15-14(20)16(29)27-17(15)30)5-4-10(12)18(26-8)31-13-3-2-9(21)6-11(13)19(22,23)24/h2-3,6H,4-5,7H2,1H3,(H,27,29,30)/f/h27H

InChI_3D 1S/C19H13ClF4N4O3/c1-8-25-12-7-28(15-14(20)16(29)27-17(15)30)5-4-10(12)18(26-8)31-13-3-2-9(21)6-11(13)19(22,23)24/h2-3,6H,4-5,7H2,1H3,(H,27,29,30)

AuxInfo 1/1/N:18,2,1,15,17,3,16,10,7,4,5,8,6,12,11,14,13,9,19,31,27,28,29,30,20,21,22,23,25,24,26/E:(22,23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s4;;;d11;s11;s12;s4;s8;s15;s10;s5;s8d10;d9s10;s13s14;s11s16s17;d13;d14;s6s9;s7;s19;s19;s19;s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;/rC:-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;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;0,-1.0057,0;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;-.8653,-1.5069,0;.8715,3.5066,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6226,0;.8679,1.5078,0;-2.6052,3.513,0;.3728,4.3733,0;1.3703,2.6398,0;1.7383,4.0053,0;3.7035,-3.1686,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;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;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;6.4248,-1.7849,0;

Duplicates CHEMBL5187587_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.sdf

Formula	C₁₉H₁₃ClF₄N₄O₃
MW	456.79
InChIKey	DPATUHNUTTZBBN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	47
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	3.03
logP	3.4668
PSA	84.42
MR	106.463
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.72274
PM7_Total_Energy_ev	-6268.76036
PM7_Electronic_Energy_ev	-46556.67261
PM7_Dipole_Debye	6.0655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	390.75
PM7_COSMO_Volue_cubic_ang	457.25
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.7178488894764676
OPENEYE_Name	3-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(nc(n2)C)CN(CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)F
Canonical_SMILES	Cc1nc2CN(CCc2c(n1)Oc1ccc(cc1C(F)(F)F)F)C1=C(Cl)C(=O)NC1=O
InChI	1/C19H13ClF4N4O3/c1-8-25-12-7-28(15-14(20)16(29)27-17(15)30)5-4-10(12)18(26-8)31-13-3-2-9(21)6-11(13)19(22,23)24/h2-3,6H,4-5,7H2,1H3,(H,27,29,30)/f/h27H
InChI_3D	1S/C19H13ClF4N4O3/c1-8-25-12-7-28(15-14(20)16(29)27-17(15)30)5-4-10(12)18(26-8)31-13-3-2-9(21)6-11(13)19(22,23)24/h2-3,6H,4-5,7H2,1H3,(H,27,29,30)
AuxInfo	1/1/N:18,2,1,15,17,3,16,10,7,4,5,8,6,12,11,14,13,9,19,31,27,28,29,30,20,21,22,23,25,24,26/E:(22,23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s4;;;d11;s11;s12;s4;s8;s15;s10;s5;s8d10;d9s10;s13s14;s11s16s17;d13;d14;s6s9;s7;s19;s19;s19;s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;/rC:-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;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;0,-1.0057,0;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;-.8653,-1.5069,0;.8715,3.5066,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6226,0;.8679,1.5078,0;-2.6052,3.513,0;.3728,4.3733,0;1.3703,2.6398,0;1.7383,4.0053,0;3.7035,-3.1686,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;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;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;6.4248,-1.7849,0;
Duplicates	CHEMBL5187587_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p0.sdf