CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2579 (680)

Formula C₂₁H₂₂O₆

MW 370.4

InChIKey BATBOVZTQBLKIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.6375

PSA 100.9

MR 101.503

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.93047

PM7_Total_Energy_ev -4647.81246

PM7_Electronic_Energy_ev -37102.64491

PM7_Dipole_Debye 2.4815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -2.142

PM7_COSMO_Area_square_ang 379.32

PM7_COSMO_Volue_cubic_ang 440.49

PM7_Electron_Affinity_ev 2.142

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 4.561314334085779

OPENEYE_Name [(1~{S})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate

SMILES c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C=C(C)C)O

Canonical_SMILES CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C

InChI 1/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3

InChI_3D 1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,16,17,12,1,2,20,11,7,14,13,10,5,6,8,21,15,3,4,9,25,26,22,24,23,27/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;;d11;d12;s11;s13;s13;s14;s14;s12;s10s20;d8;d9;d15;s5;s6;s15s21;s1;s2;s7;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.3399,-.2234,0;6.0712,2.5086,0;7.3399,-.2231,0;6.0709,3.5086,0;5.8396,.6425,0;7.8401,-1.089,0;7.8396,.6431,0;6.9368,4.0088,0;5.2047,4.0084,0;5.2053,2.0084,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.3394,1.5087,0;.8676,-1.4978,0;.8679,2.5135,0;4.8396,.6422,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.09,-.6565,0;6.5043,2.2587,0;7.4071,-1.3391,0;8.273,-.8389,0;8.0902,-1.5219,0;8.2727,.3932,0;7.4065,.8929,0;8.0895,1.0761,0;7.1869,3.5759,0;6.6867,4.4418,0;7.3697,4.2589,0;5.4546,4.4414,0;4.9549,3.5753,0;4.7717,4.2582,0;5.4554,1.5754,0;4.9552,2.4413,0;4.0893,1.9411,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates ChEBI2579;ChEBI81071

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.sdf

Formula	C₂₁H₂₂O₆
MW	370.4
InChIKey	BATBOVZTQBLKIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.6375
PSA	100.9
MR	101.503
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.93047
PM7_Total_Energy_ev	-4647.81246
PM7_Electronic_Energy_ev	-37102.64491
PM7_Dipole_Debye	2.4815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-2.142
PM7_COSMO_Area_square_ang	379.32
PM7_COSMO_Volue_cubic_ang	440.49
PM7_Electron_Affinity_ev	2.142
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	4.561314334085779
OPENEYE_Name	[(1~{S})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate
SMILES	c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C=C(C)C)O
Canonical_SMILES	CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C
InChI	1/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3
InChI_3D	1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,16,17,12,1,2,20,11,7,14,13,10,5,6,8,21,15,3,4,9,25,26,22,24,23,27/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;;d11;d12;s11;s13;s13;s14;s14;s12;s10s20;d8;d9;d15;s5;s6;s15s21;s1;s2;s7;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.3399,-.2234,0;6.0712,2.5086,0;7.3399,-.2231,0;6.0709,3.5086,0;5.8396,.6425,0;7.8401,-1.089,0;7.8396,.6431,0;6.9368,4.0088,0;5.2047,4.0084,0;5.2053,2.0084,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.3394,1.5087,0;.8676,-1.4978,0;.8679,2.5135,0;4.8396,.6422,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.09,-.6565,0;6.5043,2.2587,0;7.4071,-1.3391,0;8.273,-.8389,0;8.0902,-1.5219,0;8.2727,.3932,0;7.4065,.8929,0;8.0895,1.0761,0;7.1869,3.5759,0;6.6867,4.4418,0;7.3697,4.2589,0;5.4546,4.4414,0;4.9549,3.5753,0;4.7717,4.2582,0;5.4554,1.5754,0;4.9552,2.4413,0;4.0893,1.9411,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	ChEBI2579;ChEBI81071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2579.sdf