CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197504_p7 (2540377)

Formula C₁₈H₁₂Cl₂F₃N₄O₃

MW 460.22

InChIKey IHWHBAHCYJCLAH-DQPZUVAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 30

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 2.96

logP 3.8869

PSA 85.62

MR 107.511

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.82192

PM7_Total_Energy_ev -5926.11949

PM7_Electronic_Energy_ev -44456.82543

PM7_Dipole_Debye 11.38718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.246

PM7_LUMO_Energy_ev -6.148

PM7_COSMO_Area_square_ang 383.7

PM7_COSMO_Volue_cubic_ang 453.97

PM7_Electron_Affinity_ev 6.148

PM7_Ionization_Energy_ev 12.246

PM7_Energy_Gap_ev 6.098

PM7_Global_Hardness_ev 3.049

PM7_Global_Softness_ev 0.3279763857002296

PM7_Chemical_Potential_ev -9.197

PM7_Electronigativity_ev 9.197

PM7_Back_Donation_Energy_ev -0.76225

PM7_Electrophilicity_ev 13.870909970482126

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

SMILES c1cc(cc(c1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(c(c1)C(F)(F)F)Oc1ncnc2c1CC[NH+](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)/p+1/fC18H12Cl2F3N4O3/h26-27H/q+1

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)/p+1

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:42cCCCCCCCCCCCCCCCCCCNNNN+OOOFFFClClHHHHHHHHHHHH/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;s22;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;1.7371,0,0;.004,-2.9975,0;.0014,-1.9975,0;-1.74,-3.0022,0;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;.8706,-3.4966,0;.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;.3715,-4.3632,0;1.3696,-2.63,0;1.7371,-3.9956,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.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 CHEMBL5197504_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.sdf

Formula	C₁₈H₁₂Cl₂F₃N₄O₃
MW	460.22
InChIKey	IHWHBAHCYJCLAH-DQPZUVAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	30
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	2.96
logP	3.8869
PSA	85.62
MR	107.511
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.82192
PM7_Total_Energy_ev	-5926.11949
PM7_Electronic_Energy_ev	-44456.82543
PM7_Dipole_Debye	11.38718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.246
PM7_LUMO_Energy_ev	-6.148
PM7_COSMO_Area_square_ang	383.7
PM7_COSMO_Volue_cubic_ang	453.97
PM7_Electron_Affinity_ev	6.148
PM7_Ionization_Energy_ev	12.246
PM7_Energy_Gap_ev	6.098
PM7_Global_Hardness_ev	3.049
PM7_Global_Softness_ev	0.3279763857002296
PM7_Chemical_Potential_ev	-9.197
PM7_Electronigativity_ev	9.197
PM7_Back_Donation_Energy_ev	-0.76225
PM7_Electrophilicity_ev	13.870909970482126
OPENEYE_Name	3-chloro-4-[(7~{R})-4-[4-chloro-2-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(F)(F)F)Oc1ncnc2c1CC[NH+](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)/p+1/fC18H12Cl2F3N4O3/h26-27H/q+1
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)/p+1
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:42cCCCCCCCCCCCCCCCCCCNNNN+OOOFFFClClHHHHHHHHHHHH/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;s22;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;1.7371,0,0;.004,-2.9975,0;.0014,-1.9975,0;-1.74,-3.0022,0;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;.8706,-3.4966,0;.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;.3715,-4.3632,0;1.3696,-2.63,0;1.7371,-3.9956,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.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	CHEMBL5197504_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197504_p7.sdf