CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199165 (2542113)

Formula C₁₅H₂₀N₂O₆

MW 324.33

InChIKey SLOQSNHEHSCLGS-WYUMXYHSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -1.6184

PSA 135.78

MR 83.8979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.73858

PM7_Total_Energy_ev -4257.35343

PM7_Electronic_Energy_ev -31601.60052

PM7_Dipole_Debye 7.48849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 323.4

PM7_COSMO_Volue_cubic_ang 377.27

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.856380313199105

OPENEYE_Name 6,7-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-quinoxaline-2,3-dione

SMILES c1c(c(cc2c1[nH]c(=O)c(=O)n2CC(C(C(CO)O)O)O)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1cc(C)c(c2)C)O)O)O

InChI 1/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/f/h16H

InChI_3D 1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/t11-,12+,13-/m0/s1

AuxInfo 1/1/N:9,10,1,2,11,12,3,4,5,6,13,14,15,7,8,16,17,20,21,22,23,18,19/F:m/rA:43cCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3;s4;;;s11;s12;s13s14;s5s7;s6s8s11;d7;d8;s12;s13;s14;s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s22;s23;/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;-.8675,.4975,0;-.8653,-1.5069,0;2.6037,-2.5046,0;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;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;.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;2.1037,-2.5045,0;3.1037,-2.5047,0;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;2.5999,1.0067,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;

Duplicates CHEMBL5199165

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.sdf

Formula	C₁₅H₂₀N₂O₆
MW	324.33
InChIKey	SLOQSNHEHSCLGS-WYUMXYHSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-1.6184
PSA	135.78
MR	83.8979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.73858
PM7_Total_Energy_ev	-4257.35343
PM7_Electronic_Energy_ev	-31601.60052
PM7_Dipole_Debye	7.48849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	323.4
PM7_COSMO_Volue_cubic_ang	377.27
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.856380313199105
OPENEYE_Name	6,7-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-quinoxaline-2,3-dione
SMILES	c1c(c(cc2c1[nH]c(=O)c(=O)n2CC(C(C(CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1cc(C)c(c2)C)O)O)O
InChI	1/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/f/h16H
InChI_3D	1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/t11-,12+,13-/m0/s1
AuxInfo	1/1/N:9,10,1,2,11,12,3,4,5,6,13,14,15,7,8,16,17,20,21,22,23,18,19/F:m/rA:43cCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3;s4;;;s11;s12;s13s14;s5s7;s6s8s11;d7;d8;s12;s13;s14;s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s22;s23;/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;-.8675,.4975,0;-.8653,-1.5069,0;2.6037,-2.5046,0;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;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;.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;2.1037,-2.5045,0;3.1037,-2.5047,0;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;2.5999,1.0067,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;
Duplicates	CHEMBL5199165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199165.sdf