CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2615 (697)

Formula C₁₆H₁₆O₈

MW 336.3

InChIKey VSMBLBOUQJNJIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -1.0763

PSA 144.52

MR 79.3642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.62535

PM7_Total_Energy_ev -4543.29591

PM7_Electronic_Energy_ev -33223.17229

PM7_Dipole_Debye 3.95247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev -2.255

PM7_COSMO_Area_square_ang 305.72

PM7_COSMO_Volue_cubic_ang 352.41

PM7_Electron_Affinity_ev 2.255

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -6.057

PM7_Electronigativity_ev 6.057

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 4.824730273540242

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R})-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1~{H}-anthracene-9,10-dione

SMILES c1c2c(c(cc1OC)O)C(=O)C3=C(C2=O)C(C(C(C3O)O)(C)O)O

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O

InChI 1/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3

InChI_3D 1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1

AuxInfo 1/0/N:15,16,1,2,5,3,6,4,10,9,7,8,12,11,13,14,19,17,18,21,20,22,23,24/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s8d9;s9;s10;s12;s11s13;s14;;d7;d8;s6;s11;s12;s13;s14;s5s16;s1;s2;s11;s12;s13;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;5.8156,2.6523,0;-2.3826,1.3737,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;3.6965,2.2791,0;5.4651,-1.8435,0;6.9394,.3033,0;6.2002,.8345,0;-1.5181,1.8762,0;.8679,2.0134,0;-.4327,-.2506,0;4.6627,1.8981,0;4.0206,-.8841,0;5.3861,-.4698,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-2.1314,.9414,0;-2.6339,1.806,0;-2.8149,1.1225,0;1.3005,-1.7479,0;3.8662,2.7494,0;5.2934,-2.3131,0;7.2606,-.0799,0;6.5217,1.2174,0;

Duplicates ChEBI2615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.sdf

Formula	C₁₆H₁₆O₈
MW	336.3
InChIKey	VSMBLBOUQJNJIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-1.0763
PSA	144.52
MR	79.3642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.62535
PM7_Total_Energy_ev	-4543.29591
PM7_Electronic_Energy_ev	-33223.17229
PM7_Dipole_Debye	3.95247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	-2.255
PM7_COSMO_Area_square_ang	305.72
PM7_COSMO_Volue_cubic_ang	352.41
PM7_Electron_Affinity_ev	2.255
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-6.057
PM7_Electronigativity_ev	6.057
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	4.824730273540242
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R})-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1~{H}-anthracene-9,10-dione
SMILES	c1c2c(c(cc1OC)O)C(=O)C3=C(C2=O)C(C(C(C3O)O)(C)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O
InChI	1/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3
InChI_3D	1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
AuxInfo	1/0/N:15,16,1,2,5,3,6,4,10,9,7,8,12,11,13,14,19,17,18,21,20,22,23,24/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s8d9;s9;s10;s12;s11s13;s14;;d7;d8;s6;s11;s12;s13;s14;s5s16;s1;s2;s11;s12;s13;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;/rC:.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;5.8156,2.6523,0;-2.3826,1.3737,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;3.6965,2.2791,0;5.4651,-1.8435,0;6.9394,.3033,0;6.2002,.8345,0;-1.5181,1.8762,0;.8679,2.0134,0;-.4327,-.2506,0;4.6627,1.8981,0;4.0206,-.8841,0;5.3861,-.4698,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-2.1314,.9414,0;-2.6339,1.806,0;-2.8149,1.1225,0;1.3005,-1.7479,0;3.8662,2.7494,0;5.2934,-2.3131,0;7.2606,-.0799,0;6.5217,1.2174,0;
Duplicates	ChEBI2615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2615.sdf