CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198355_p0 (2541275)

Formula C₁₈H₁₂ClF₃N₄O₃

MW 424.77

InChIKey HDGYDUBTKDZXEE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

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 2.34

logP 3.0193

PSA 84.42

MR 101.539

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.09986

PM7_Total_Energy_ev -5666.50505

PM7_Electronic_Energy_ev -39173.96021

PM7_Dipole_Debye 2.56765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 380.64

PM7_COSMO_Volue_cubic_ang 429.77

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.899241033755274

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

SMILES c1cc(ccc1C(F)(F)F)Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl

Canonical_SMILES O=C1NC(=O)C(=C1N1CCc2c(C1)ncnc2Oc1ccc(cc1)C(F)(F)F)Cl

InChI 1/C18H12ClF3N4O3/c19-13-14(16(28)25-15(13)27)26-6-5-11-12(7-26)23-8-24-17(11)29-10-3-1-9(2-4-10)18(20,21)22/h1-4,8H,5-7H2,(H,25,27,28)/f/h25H

InChI_3D 1S/C18H12ClF3N4O3/c19-13-14(16(28)25-15(13)27)26-6-5-11-12(7-26)23-8-24-17(11)29-10-3-1-9(2-4-10)18(20,21)22/h1-4,8H,5-7H2,(H,25,27,28)

AuxInfo 1/1/N:1,2,3,4,15,17,16,5,7,8,6,9,12,11,14,13,10,18,29,26,27,28,19,20,21,22,24,23,25/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;d11;s11;s12;s6;s9;s15;s7;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s18;s18;s18;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s21;/rC:-1.7421,2.013,0;-.8746,3.5155,0;-.8716,1.5104,0;-.0041,3.0129,0;0,-1.0057,0;1.7358,0,0;-1.7392,3.013,0;.0019,2.0078,0;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;-2.6052,3.513,0;.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;-2.1052,4.379,0;-3.1052,2.647,0;-3.4712,4.013,0;3.7035,-3.1686,0;-2.1755,1.7636,0;-.8753,4.0155,0;-.873,1.0104,0;.4282,3.2642,0;-.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 CHEMBL5198355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.sdf

Formula	C₁₈H₁₂ClF₃N₄O₃
MW	424.77
InChIKey	HDGYDUBTKDZXEE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
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	2.34
logP	3.0193
PSA	84.42
MR	101.539
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.09986
PM7_Total_Energy_ev	-5666.50505
PM7_Electronic_Energy_ev	-39173.96021
PM7_Dipole_Debye	2.56765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	380.64
PM7_COSMO_Volue_cubic_ang	429.77
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.899241033755274
OPENEYE_Name	3-chloro-4-[4-[4-(trifluoromethyl)phenoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	c1cc(ccc1C(F)(F)F)Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl
Canonical_SMILES	O=C1NC(=O)C(=C1N1CCc2c(C1)ncnc2Oc1ccc(cc1)C(F)(F)F)Cl
InChI	1/C18H12ClF3N4O3/c19-13-14(16(28)25-15(13)27)26-6-5-11-12(7-26)23-8-24-17(11)29-10-3-1-9(2-4-10)18(20,21)22/h1-4,8H,5-7H2,(H,25,27,28)/f/h25H
InChI_3D	1S/C18H12ClF3N4O3/c19-13-14(16(28)25-15(13)27)26-6-5-11-12(7-26)23-8-24-17(11)29-10-3-1-9(2-4-10)18(20,21)22/h1-4,8H,5-7H2,(H,25,27,28)
AuxInfo	1/1/N:1,2,3,4,15,17,16,5,7,8,6,9,12,11,14,13,10,18,29,26,27,28,19,20,21,22,24,23,25/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;d11;s11;s12;s6;s9;s15;s7;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s18;s18;s18;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s21;/rC:-1.7421,2.013,0;-.8746,3.5155,0;-.8716,1.5104,0;-.0041,3.0129,0;0,-1.0057,0;1.7358,0,0;-1.7392,3.013,0;.0019,2.0078,0;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;-2.6052,3.513,0;.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;-2.1052,4.379,0;-3.1052,2.647,0;-3.4712,4.013,0;3.7035,-3.1686,0;-2.1755,1.7636,0;-.8753,4.0155,0;-.873,1.0104,0;.4282,3.2642,0;-.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	CHEMBL5198355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p0.sdf