CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193033 (2535488)

Formula C₁₉H₂₆N₂O₈

MW 410.42

InChIKey HHNLFUYYPNLJRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -1.5819

PSA 151.22

MR 104.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.04185

PM7_Total_Energy_ev -5420.17594

PM7_Electronic_Energy_ev -46945.0517

PM7_Dipole_Debye 7.94529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 384.58

PM7_COSMO_Volue_cubic_ang 493.75

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.674554233466934

OPENEYE_Name ethyl 2-[6,7-dimethyl-2,3-dioxo-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]quinoxalin-1-yl]acetate

SMILES c1c(c(cc2c1n(c(=O)c(=O)n2CC(C(C(CO)O)O)O)CC(=O)OCC)C)C

Canonical_SMILES CCOC(=O)Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI 1/C19H26N2O8/c1-4-29-16(25)8-21-13-6-11(3)10(2)5-12(13)20(18(27)19(21)28)7-14(23)17(26)15(24)9-22/h5-6,14-15,17,22-24,26H,4,7-9H2,1-3H3

InChI_3D 1S/C19H26N2O8/c1-4-29-16(25)8-21-13-6-11(3)10(2)5-12(13)20(18(27)19(21)28)7-14(23)17(26)15(24)9-22/h5-6,14-15,17,22-24,26H,4,7-9H2,1-3H3/t14-,15+,17-/m0/s1

AuxInfo 1/0/N:12,11,10,15,2,1,14,13,16,4,3,6,5,17,18,9,19,8,7,21,20,25,26,27,24,28,23,22,29/rA:55cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;s3;s4;;s9;;s12;;s14;s16;s17s18;s5s7s13;s6s8s14;d7;d8;d9;s16;s17;s18;s19;s9s15;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s25;s26;s27;s28;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5959,2.5067,0;-.8675,.4975,0;-.8653,-1.5069,0;1.7232,5.0044,0;2.5985,1.5067,0;2.6037,-2.5046,0;1.7258,4.0044,0;2.6032,-6.5046,0;2.6036,-3.5046,0;2.6033,-5.5046,0;2.6034,-4.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;3.4605,3.009,0;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;1.7285,3.0044,0;.8679,1.0078,0;.8677,-2.0035,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;1.2232,5.003,0;2.2232,5.0057,0;1.7218,5.5044,0;3.0985,1.508,0;2.0985,1.5054,0;2.1037,-2.5045,0;3.1037,-2.5047,0;2.2258,4.0057,0;1.2258,4.003,0;2.1032,-6.5045,0;3.1032,-6.5047,0;2.1036,-3.5045,0;2.1033,-5.5045,0;3.1034,-4.5047,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;

Duplicates CHEMBL5193033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.sdf

Formula	C₁₉H₂₆N₂O₈
MW	410.42
InChIKey	HHNLFUYYPNLJRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-1.5819
PSA	151.22
MR	104.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.04185
PM7_Total_Energy_ev	-5420.17594
PM7_Electronic_Energy_ev	-46945.0517
PM7_Dipole_Debye	7.94529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	384.58
PM7_COSMO_Volue_cubic_ang	493.75
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.674554233466934
OPENEYE_Name	ethyl 2-[6,7-dimethyl-2,3-dioxo-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]quinoxalin-1-yl]acetate
SMILES	c1c(c(cc2c1n(c(=O)c(=O)n2CC(C(C(CO)O)O)O)CC(=O)OCC)C)C
Canonical_SMILES	CCOC(=O)Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI	1/C19H26N2O8/c1-4-29-16(25)8-21-13-6-11(3)10(2)5-12(13)20(18(27)19(21)28)7-14(23)17(26)15(24)9-22/h5-6,14-15,17,22-24,26H,4,7-9H2,1-3H3
InChI_3D	1S/C19H26N2O8/c1-4-29-16(25)8-21-13-6-11(3)10(2)5-12(13)20(18(27)19(21)28)7-14(23)17(26)15(24)9-22/h5-6,14-15,17,22-24,26H,4,7-9H2,1-3H3/t14-,15+,17-/m0/s1
AuxInfo	1/0/N:12,11,10,15,2,1,14,13,16,4,3,6,5,17,18,9,19,8,7,21,20,25,26,27,24,28,23,22,29/rA:55cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;s3;s4;;s9;;s12;;s14;s16;s17s18;s5s7s13;s6s8s14;d7;d8;d9;s16;s17;s18;s19;s9s15;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s25;s26;s27;s28;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5959,2.5067,0;-.8675,.4975,0;-.8653,-1.5069,0;1.7232,5.0044,0;2.5985,1.5067,0;2.6037,-2.5046,0;1.7258,4.0044,0;2.6032,-6.5046,0;2.6036,-3.5046,0;2.6033,-5.5046,0;2.6034,-4.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;3.4605,3.009,0;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;1.7285,3.0044,0;.8679,1.0078,0;.8677,-2.0035,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;1.2232,5.003,0;2.2232,5.0057,0;1.7218,5.5044,0;3.0985,1.508,0;2.0985,1.5054,0;2.1037,-2.5045,0;3.1037,-2.5047,0;2.2258,4.0057,0;1.2258,4.003,0;2.1032,-6.5045,0;3.1032,-6.5047,0;2.1036,-3.5045,0;2.1033,-5.5045,0;3.1034,-4.5047,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;
Duplicates	CHEMBL5193033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193033.sdf