CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32209 (10129)

Formula C₂₄H₂₀O₁₁

MW 484.42

InChIKey CCDBRFCICQZPPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.32

logP 0.8264

PSA 162.73

MR 117.045

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.13089

PM7_Total_Energy_ev -6463.42764

PM7_Electronic_Energy_ev -56871.25292

PM7_Dipole_Debye 1.65813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 514.82

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.95707651670075

OPENEYE_Name methyl (6~{a}~{R},10~{a}~{R})-6~{a},12-dihydroxy-3,8,10~{a}-trimethoxy-1-methyl-6,7,10,11-tetraoxo-tetracene-2-carboxylate

SMILES c1c2cc(c(c(c2c(c3c1C(=O)C4(C(=O)C(=CC(=O)C4(C3=O)OC)OC)O)O)C)C(=O)OC)OC

Canonical_SMILES COC1=CC(=O)[C@@]2([C@@](C1=O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)OC

InChI 1/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3

InChI_3D 1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1

AuxInfo 1/0/N:20,21,22,23,24,1,2,11,8,3,5,9,14,15,4,7,6,10,12,16,13,17,18,19,27,30,25,28,26,29,31,32,33,34,35/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;s1;d5;;s4d7;d2s7;d4s6;;s5;s6;d11;s11;s14;s7;s12s16;s13s15s18;s8;;;;;d12;d13;d15;d16;d17;s10;s18;s9s21;s14s22;s17s23;s19s24;s1;s2;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:2.6012,1.5123,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;6.9531,-.0086,0;4.3415,1.5149,0;4.3422,-.5012,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;-.8653,-.5012,0;5.2154,1.0084,0;5.2104,0,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;5.2036,-2.75,0;4.3398,2.5149,0;4.3423,-1.5012,0;6.0702,-1.5057,0;6.0901,2.5111,0;-1.732,-.0025,0;2.6029,-1.4989,0;6.0801,.5062,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;5.2061,-1.75,0;2.5999,2.0123,0;.8679,2.0134,0;7.3845,-.2613,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;5.7036,-2.7512,0;4.7036,-2.7488,0;5.2024,-3.25,0;3.0357,-1.7493,0;6.5138,.7551,0;

Duplicates ChEBI32209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.sdf

Formula	C₂₄H₂₀O₁₁
MW	484.42
InChIKey	CCDBRFCICQZPPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.32
logP	0.8264
PSA	162.73
MR	117.045
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.13089
PM7_Total_Energy_ev	-6463.42764
PM7_Electronic_Energy_ev	-56871.25292
PM7_Dipole_Debye	1.65813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	514.82
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.95707651670075
OPENEYE_Name	methyl (6~{a}~{R},10~{a}~{R})-6~{a},12-dihydroxy-3,8,10~{a}-trimethoxy-1-methyl-6,7,10,11-tetraoxo-tetracene-2-carboxylate
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)C4(C(=O)C(=CC(=O)C4(C3=O)OC)OC)O)O)C)C(=O)OC)OC
Canonical_SMILES	COC1=CC(=O)[C@@]2([C@@](C1=O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)OC
InChI	1/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3
InChI_3D	1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1
AuxInfo	1/0/N:20,21,22,23,24,1,2,11,8,3,5,9,14,15,4,7,6,10,12,16,13,17,18,19,27,30,25,28,26,29,31,32,33,34,35/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;s1;d5;;s4d7;d2s7;d4s6;;s5;s6;d11;s11;s14;s7;s12s16;s13s15s18;s8;;;;;d12;d13;d15;d16;d17;s10;s18;s9s21;s14s22;s17s23;s19s24;s1;s2;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:2.6012,1.5123,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;6.9531,-.0086,0;4.3415,1.5149,0;4.3422,-.5012,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;-.8653,-.5012,0;5.2154,1.0084,0;5.2104,0,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;5.2036,-2.75,0;4.3398,2.5149,0;4.3423,-1.5012,0;6.0702,-1.5057,0;6.0901,2.5111,0;-1.732,-.0025,0;2.6029,-1.4989,0;6.0801,.5062,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;5.2061,-1.75,0;2.5999,2.0123,0;.8679,2.0134,0;7.3845,-.2613,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;5.7036,-2.7512,0;4.7036,-2.7488,0;5.2024,-3.25,0;3.0357,-1.7493,0;6.5138,.7551,0;
Duplicates	ChEBI32209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32209.sdf