CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188705_p7 (2530699)

Formula C₁₉H₁₃ClFN₄O₃

MW 399.79

InChIKey YPJHLQYAEGONTJ-NULPWVJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

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 2.15

logP 2.3351

PSA 85.62

MR 105.392

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.97085

PM7_Total_Energy_ev -4861.87873

PM7_Electronic_Energy_ev -36146.83077

PM7_Dipole_Debye 10.42352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.016

PM7_LUMO_Energy_ev -6.2

PM7_COSMO_Area_square_ang 370.7

PM7_COSMO_Volue_cubic_ang 430.67

PM7_Electron_Affinity_ev 6.2

PM7_Ionization_Energy_ev 12.016

PM7_Energy_Gap_ev 5.816

PM7_Global_Hardness_ev 2.908

PM7_Global_Softness_ev 0.343878954607978

PM7_Chemical_Potential_ev -9.108

PM7_Electronigativity_ev 9.108

PM7_Back_Donation_Energy_ev -0.727

PM7_Electrophilicity_ev 14.263353507565338

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

SMILES C#Cc1cc(ccc1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)F

Canonical_SMILES C#Cc1cc(F)ccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/p+1/fC19H13ClFN4O3/h24-25H/q+1

InChI_3D 1S/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/p+1

AuxInfo 1/1/N:1,2,4,3,17,19,5,18,6,7,10,8,11,9,14,13,16,15,12,28,27,20,21,22,23,25,24,26/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNNNN+OOOFClHHHHHHHHHHHHH/rB:t1;;d3;;;s2s5;;s3d7;s4d5;d8;s8;;d13;s13;s14;s8;s11;s17;d6s11;s6d12;s15s16;s13s18s19;d15;d16;s9s12;s10;s14;s1;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.7371,-3.9956,0;.8706,-3.4966,0;-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.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;.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;5.8225,2.3139,0;2.1704,-4.2451,0;-.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 CHEMBL5188705_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.sdf

Formula	C₁₉H₁₃ClFN₄O₃
MW	399.79
InChIKey	YPJHLQYAEGONTJ-NULPWVJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
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	2.15
logP	2.3351
PSA	85.62
MR	105.392
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.97085
PM7_Total_Energy_ev	-4861.87873
PM7_Electronic_Energy_ev	-36146.83077
PM7_Dipole_Debye	10.42352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.016
PM7_LUMO_Energy_ev	-6.2
PM7_COSMO_Area_square_ang	370.7
PM7_COSMO_Volue_cubic_ang	430.67
PM7_Electron_Affinity_ev	6.2
PM7_Ionization_Energy_ev	12.016
PM7_Energy_Gap_ev	5.816
PM7_Global_Hardness_ev	2.908
PM7_Global_Softness_ev	0.343878954607978
PM7_Chemical_Potential_ev	-9.108
PM7_Electronigativity_ev	9.108
PM7_Back_Donation_Energy_ev	-0.727
PM7_Electrophilicity_ev	14.263353507565338
OPENEYE_Name	3-chloro-4-[(7~{R})-4-(2-ethynyl-4-fluoro-phenoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	C#Cc1cc(ccc1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)F
Canonical_SMILES	C#Cc1cc(F)ccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/p+1/fC19H13ClFN4O3/h24-25H/q+1
InChI_3D	1S/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/p+1
AuxInfo	1/1/N:1,2,4,3,17,19,5,18,6,7,10,8,11,9,14,13,16,15,12,28,27,20,21,22,23,25,24,26/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNNNN+OOOFClHHHHHHHHHHHHH/rB:t1;;d3;;;s2s5;;s3d7;s4d5;d8;s8;;d13;s13;s14;s8;s11;s17;d6s11;s6d12;s15s16;s13s18s19;d15;d16;s9s12;s10;s14;s1;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.7371,-3.9956,0;.8706,-3.4966,0;-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.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;.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;5.8225,2.3139,0;2.1704,-4.2451,0;-.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	CHEMBL5188705_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p7.sdf