CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31125 (9134)

Formula C₂₀H₁₆O₉

MW 400.34

InChIKey PVBMPOWPNVAEKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.85

logP 0.3874

PSA 172.59

MR 98.4579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.10447

PM7_Total_Energy_ev -5330.30761

PM7_Electronic_Energy_ev -42275.71289

PM7_Dipole_Debye 2.9559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 351.21

PM7_COSMO_Volue_cubic_ang 415.3

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 3.326927122733794

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-3,4,8,10,11,12~{a}-hexahydroxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione

SMILES c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)C)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)cc1c(c2O)C(=O)[C@]2([C@@H](C1)[C@H](O)C(=C(C2=O)C(=O)C)O)O

InChI 1/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3

InChI_3D 1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/m0/s1

AuxInfo 1/0/N:20,1,2,16,3,15,4,7,8,18,9,12,5,6,17,10,13,14,11,19,23,24,25,28,26,27,22,21,29/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;s13;s16s17;s11s14s18;s15;d11;d14;d15;s8;s9;s10;s13;s17;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s24;s25;s26;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;8.6851,-.0195,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.8097,-1.514,0;-.8675,1.5031,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.9649,2.8544,0;4.3456,.5022,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;6.4097,1.8926,0;5.6478,.7573,0;8.9324,-.4541,0;8.4378,.4151,0;9.1197,.2278,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;5.1371,3.3239,0;3.912,.2533,0;

Duplicates ChEBI31125

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.sdf

Formula	C₂₀H₁₆O₉
MW	400.34
InChIKey	PVBMPOWPNVAEKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.85
logP	0.3874
PSA	172.59
MR	98.4579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.10447
PM7_Total_Energy_ev	-5330.30761
PM7_Electronic_Energy_ev	-42275.71289
PM7_Dipole_Debye	2.9559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	351.21
PM7_COSMO_Volue_cubic_ang	415.3
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	3.326927122733794
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-3,4,8,10,11,12~{a}-hexahydroxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILES	c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)C)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)cc1c(c2O)C(=O)[C@]2([C@@H](C1)[C@H](O)C(=C(C2=O)C(=O)C)O)O
InChI	1/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3
InChI_3D	1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/m0/s1
AuxInfo	1/0/N:20,1,2,16,3,15,4,7,8,18,9,12,5,6,17,10,13,14,11,19,23,24,25,28,26,27,22,21,29/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;s13;s16s17;s11s14s18;s15;d11;d14;d15;s8;s9;s10;s13;s17;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s24;s25;s26;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;8.6851,-.0195,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.8097,-1.514,0;-.8675,1.5031,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.9649,2.8544,0;4.3456,.5022,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;6.4097,1.8926,0;5.6478,.7573,0;8.9324,-.4541,0;8.4378,.4151,0;9.1197,.2278,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;5.1371,3.3239,0;3.912,.2533,0;
Duplicates	ChEBI31125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31125.sdf