CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3129 (1036)

Formula C₁₉H₁₈N₄O₈

MW 430.37

InChIKey RYVIXQCRCQLFCM-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.52

logP 2.5838

PSA 144.24

MR 103.581

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.21024

PM7_Total_Energy_ev -5681.29159

PM7_Electronic_Energy_ev -46853.49982

PM7_Dipole_Debye 2.23167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 474.96

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.2601632135772536

OPENEYE_Name 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid

SMILES c1cc(c(c(c1)Oc2nc(cc(n2)OC)OC)C(=O)O)Oc3nc(cc(n3)OC)OC

Canonical_SMILES COc1nc(Oc2cccc(c2C(=O)O)Oc2nc(OC)cc(n2)OC)nc(c1)OC

InChI 1/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,7,8,9,10,11,12,6,15,13,14,20,21,22,23,24,25,28,29,30,31,26,27/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)/F:16,17,18,19,1,2,3,4,5,7,8,9,10,11,12,6,15,13,14,20,21,22,23,25,24,28,29,30,31,26,27/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(18,19)(20,21,22,23)(26,27,28,29)(30,31)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s4;d5;s5;;;s6;;;;;s9d13;d10s13;s11d14;d12s14;d15;s15;s7s13;s8s14;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:4.3278,-.5062,0;3.4654,.0001,0;5.2005,-.0074,0;;8.6703,-.0274,0;4.3395,1.4989,0;3.4668,1.0001,0;5.2108,.9977,0;0,1.0051,0;.8674,-.4976,0;8.6776,.9776,0;7.7994,-.5188,0;1.7348,1.0051,0;6.9428,.9902,0;4.3409,2.4989,0;-1.732,1.0001,0;1.7334,-1.9976,0;10.4096,.9601,0;6.9225,-2.0125,0;.8674,1.5126,0;1.7348,0,0;7.8139,1.4914,0;6.9356,-.0149,0;5.2077,2.9977,0;3.4756,3.0001,0;2.6023,1.5026,0;6.079,1.4939,0;-.8675,1.5026,0;.8674,-1.4976,0;9.5486,1.4688,0;7.7921,-1.5187,0;4.3249,-1.0062,0;3.0313,-.2481,0;5.6317,-.2605,0;-.4327,-.2506,0;9.1012,-.2812,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;10.1552,.5296,0;10.6639,1.3906,0;10.84,.7057,0;6.6756,-1.5776,0;7.1694,-2.4473,0;6.4877,-2.2593,0;3.4763,3.5001,0;

Duplicates ChEBI3129

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.sdf

Formula	C₁₉H₁₈N₄O₈
MW	430.37
InChIKey	RYVIXQCRCQLFCM-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.52
logP	2.5838
PSA	144.24
MR	103.581
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.21024
PM7_Total_Energy_ev	-5681.29159
PM7_Electronic_Energy_ev	-46853.49982
PM7_Dipole_Debye	2.23167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	474.96
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.2601632135772536
OPENEYE_Name	2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
SMILES	c1cc(c(c(c1)Oc2nc(cc(n2)OC)OC)C(=O)O)Oc3nc(cc(n3)OC)OC
Canonical_SMILES	COc1nc(Oc2cccc(c2C(=O)O)Oc2nc(OC)cc(n2)OC)nc(c1)OC
InChI	1/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,7,8,9,10,11,12,6,15,13,14,20,21,22,23,24,25,28,29,30,31,26,27/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)/F:16,17,18,19,1,2,3,4,5,7,8,9,10,11,12,6,15,13,14,20,21,22,23,25,24,28,29,30,31,26,27/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(18,19)(20,21,22,23)(26,27,28,29)(30,31)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s4;d5;s5;;;s6;;;;;s9d13;d10s13;s11d14;d12s14;d15;s15;s7s13;s8s14;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:4.3278,-.5062,0;3.4654,.0001,0;5.2005,-.0074,0;;8.6703,-.0274,0;4.3395,1.4989,0;3.4668,1.0001,0;5.2108,.9977,0;0,1.0051,0;.8674,-.4976,0;8.6776,.9776,0;7.7994,-.5188,0;1.7348,1.0051,0;6.9428,.9902,0;4.3409,2.4989,0;-1.732,1.0001,0;1.7334,-1.9976,0;10.4096,.9601,0;6.9225,-2.0125,0;.8674,1.5126,0;1.7348,0,0;7.8139,1.4914,0;6.9356,-.0149,0;5.2077,2.9977,0;3.4756,3.0001,0;2.6023,1.5026,0;6.079,1.4939,0;-.8675,1.5026,0;.8674,-1.4976,0;9.5486,1.4688,0;7.7921,-1.5187,0;4.3249,-1.0062,0;3.0313,-.2481,0;5.6317,-.2605,0;-.4327,-.2506,0;9.1012,-.2812,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;10.1552,.5296,0;10.6639,1.3906,0;10.84,.7057,0;6.6756,-1.5776,0;7.1694,-2.4473,0;6.4877,-2.2593,0;3.4763,3.5001,0;
Duplicates	ChEBI3129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3129.sdf