CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187587_p7 (2529508)

Formula C₁₉H₁₄ClF₄N₄O₃

MW 457.8

InChIKey DPATUHNUTTZBBN-AJVDWEPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

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 3.03

logP 3.681

PSA 85.62

MR 107.425

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.40836

PM7_Total_Energy_ev -6275.02244

PM7_Electronic_Energy_ev -47505.82226

PM7_Dipole_Debye 9.73066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.541

PM7_LUMO_Energy_ev -6.096

PM7_COSMO_Area_square_ang 390.34

PM7_COSMO_Volue_cubic_ang 460.75

PM7_Electron_Affinity_ev 6.096

PM7_Ionization_Energy_ev 12.541

PM7_Energy_Gap_ev 6.445

PM7_Global_Hardness_ev 3.2225

PM7_Global_Softness_ev 0.3103180760279286

PM7_Chemical_Potential_ev -9.3185

PM7_Electronigativity_ev 9.3185

PM7_Back_Donation_Energy_ev -0.805625

PM7_Electrophilicity_ev 13.473148525989139

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

SMILES c1cc(cc(c1Oc2c3c(nc(n2)C)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)F

Canonical_SMILES Cc1nc(Oc2ccc(cc2C(F)(F)F)F)c2c(n1)C[NH+](CC2)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)/p+1/fC19H14ClF4N4O3/h27-28H/q+1

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)/p+1

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:45cCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFClHHHHHHHHHHHHHH/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;s23;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;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;0,1.0057,0;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;-.8675,1.5032,0;.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;-2.6062,-3.5019,0;.3715,-4.3632,0;1.3696,-2.63,0;1.7371,-3.9956,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;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;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;3.9872,4.7535,0;3.966,.9214,0;

Duplicates CHEMBL5187587_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.sdf

Formula	C₁₉H₁₄ClF₄N₄O₃
MW	457.8
InChIKey	DPATUHNUTTZBBN-AJVDWEPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
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	3.03
logP	3.681
PSA	85.62
MR	107.425
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.40836
PM7_Total_Energy_ev	-6275.02244
PM7_Electronic_Energy_ev	-47505.82226
PM7_Dipole_Debye	9.73066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.541
PM7_LUMO_Energy_ev	-6.096
PM7_COSMO_Area_square_ang	390.34
PM7_COSMO_Volue_cubic_ang	460.75
PM7_Electron_Affinity_ev	6.096
PM7_Ionization_Energy_ev	12.541
PM7_Energy_Gap_ev	6.445
PM7_Global_Hardness_ev	3.2225
PM7_Global_Softness_ev	0.3103180760279286
PM7_Chemical_Potential_ev	-9.3185
PM7_Electronigativity_ev	9.3185
PM7_Back_Donation_Energy_ev	-0.805625
PM7_Electrophilicity_ev	13.473148525989139
OPENEYE_Name	3-chloro-4-[(7~{R})-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(nc(n2)C)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C(F)(F)F)F
Canonical_SMILES	Cc1nc(Oc2ccc(cc2C(F)(F)F)F)c2c(n1)C[NH+](CC2)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)/p+1/fC19H14ClF4N4O3/h27-28H/q+1
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)/p+1
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:45cCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFClHHHHHHHHHHHHHH/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;s23;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;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;0,1.0057,0;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;-.8675,1.5032,0;.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;-2.6062,-3.5019,0;.3715,-4.3632,0;1.3696,-2.63,0;1.7371,-3.9956,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;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;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;3.9872,4.7535,0;3.966,.9214,0;
Duplicates	CHEMBL5187587_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187587_p7.sdf