CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198355_p7 (2541276)

Formula C₁₈H₁₃ClF₃N₄O₃

MW 425.78

InChIKey HDGYDUBTKDZXEE-ZESWBQJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.2335

PSA 85.62

MR 102.501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.36021

PM7_Total_Energy_ev -5672.58672

PM7_Electronic_Energy_ev -39631.49344

PM7_Dipole_Debye 16.92676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.49

PM7_LUMO_Energy_ev -6.262

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 433.76

PM7_Electron_Affinity_ev 6.262

PM7_Ionization_Energy_ev 12.49

PM7_Energy_Gap_ev 6.228

PM7_Global_Hardness_ev 3.114

PM7_Global_Softness_ev 0.32113037893384716

PM7_Chemical_Potential_ev -9.376

PM7_Electronigativity_ev 9.376

PM7_Back_Donation_Energy_ev -0.7785

PM7_Electrophilicity_ev 14.115185613359024

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

SMILES c1cc(ccc1C(F)(F)F)Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl

Canonical_SMILES O=C1NC(=O)C(=C1[NH+]1CCc2c(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)/p+1/fC18H13ClF3N4O3/h25-26H/q+1

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)/p+1

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:42cCCCCCCCCCCCCCCCCCCNNNN+OOOFFFClHHHHHHHHHHHHH/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;s22;/rC:-1.7426,-2.0021,0;-.8756,-3.505,0;-.8719,-1.4998,0;-.0049,-3.0026,0;0,1.0057,0;1.7371,0,0;-1.74,-3.0022,0;.0014,-1.9975,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;-2.6062,-3.5019,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.1065,-4.3681,0;-3.1059,-2.6357,0;-3.4724,-4.0016,0;5.8225,2.3139,0;-2.1759,-1.7526,0;-.8764,-4.005,0;-.8732,-.9998,0;.4273,-3.2541,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.9872,4.7535,0;3.966,.9214,0;

Duplicates CHEMBL5198355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.sdf

Formula	C₁₈H₁₃ClF₃N₄O₃
MW	425.78
InChIKey	HDGYDUBTKDZXEE-ZESWBQJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.2335
PSA	85.62
MR	102.501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.36021
PM7_Total_Energy_ev	-5672.58672
PM7_Electronic_Energy_ev	-39631.49344
PM7_Dipole_Debye	16.92676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.49
PM7_LUMO_Energy_ev	-6.262
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	433.76
PM7_Electron_Affinity_ev	6.262
PM7_Ionization_Energy_ev	12.49
PM7_Energy_Gap_ev	6.228
PM7_Global_Hardness_ev	3.114
PM7_Global_Softness_ev	0.32113037893384716
PM7_Chemical_Potential_ev	-9.376
PM7_Electronigativity_ev	9.376
PM7_Back_Donation_Energy_ev	-0.7785
PM7_Electrophilicity_ev	14.115185613359024
OPENEYE_Name	3-chloro-4-[(7~{R})-4-[4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	c1cc(ccc1C(F)(F)F)Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl
Canonical_SMILES	O=C1NC(=O)C(=C1[NH+]1CCc2c(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)/p+1/fC18H13ClF3N4O3/h25-26H/q+1
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)/p+1
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:42cCCCCCCCCCCCCCCCCCCNNNN+OOOFFFClHHHHHHHHHHHHH/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;s22;/rC:-1.7426,-2.0021,0;-.8756,-3.505,0;-.8719,-1.4998,0;-.0049,-3.0026,0;0,1.0057,0;1.7371,0,0;-1.74,-3.0022,0;.0014,-1.9975,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;-2.6062,-3.5019,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.1065,-4.3681,0;-3.1059,-2.6357,0;-3.4724,-4.0016,0;5.8225,2.3139,0;-2.1759,-1.7526,0;-.8764,-4.005,0;-.8732,-.9998,0;.4273,-3.2541,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.9872,4.7535,0;3.966,.9214,0;
Duplicates	CHEMBL5198355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198355_p7.sdf