CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32197 (10117)

Formula C₂₃H₁₈O₈

MW 422.39

InChIKey BXLGPMDGOMEFBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.1386

PSA 119.36

MR 110.531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.38913

PM7_Total_Energy_ev -5429.75961

PM7_Electronic_Energy_ev -43475.19512

PM7_Dipole_Debye 1.67749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 396.02

PM7_COSMO_Volue_cubic_ang 453.52

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 4.186810975609756

OPENEYE_Name methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylate

SMILES c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)C(=O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC

InChI 1/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3

InChI_3D 1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3

AuxInfo 1/0/N:20,22,21,23,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,27,24,28,25,26,30,29,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;;d17;d18;d19;s15;s16;s13s21;s14s22;s19s23;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;-.8653,-.5012,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;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;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates ChEBI32197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.sdf

Formula	C₂₃H₁₈O₈
MW	422.39
InChIKey	BXLGPMDGOMEFBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.1386
PSA	119.36
MR	110.531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.38913
PM7_Total_Energy_ev	-5429.75961
PM7_Electronic_Energy_ev	-43475.19512
PM7_Dipole_Debye	1.67749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	396.02
PM7_COSMO_Volue_cubic_ang	453.52
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	4.186810975609756
OPENEYE_Name	methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylate
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)C(=O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC
InChI	1/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3
InChI_3D	1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3
AuxInfo	1/0/N:20,22,21,23,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,27,24,28,25,26,30,29,31/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;;d17;d18;d19;s15;s16;s13s21;s14s22;s19s23;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;-.8653,-.5012,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;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;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	ChEBI32197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32197.sdf