CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32204 (10124)

Formula C₂₂H₁₆O₈

MW 408.36

InChIKey UBGPMJPFKHUCCA-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.0502

PSA 130.36

MR 106.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.12833

PM7_Total_Energy_ev -5280.19689

PM7_Electronic_Energy_ev -41132.70269

PM7_Dipole_Debye 2.52872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 376.86

PM7_COSMO_Volue_cubic_ang 431.21

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 4.279186981291321

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

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

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

InChI 1/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)

AuxInfo 1/1/N:20,22,21,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,26,23,27,24,25,28,30,29/E:(27,28)/F:20,22,21,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,26,23,27,24,28,25,30,29/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;d17;d18;d19;s15;s16;s19;s13s21;s14s22;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;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;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;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;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;

Duplicates ChEBI32204

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.sdf

Formula	C₂₂H₁₆O₈
MW	408.36
InChIKey	UBGPMJPFKHUCCA-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.0502
PSA	130.36
MR	106.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.12833
PM7_Total_Energy_ev	-5280.19689
PM7_Electronic_Energy_ev	-41132.70269
PM7_Dipole_Debye	2.52872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	376.86
PM7_COSMO_Volue_cubic_ang	431.21
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	4.279186981291321
OPENEYE_Name	10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylic acid
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)C(=O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)OC
InChI	1/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)
AuxInfo	1/1/N:20,22,21,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,26,23,27,24,25,28,30,29/E:(27,28)/F:20,22,21,1,2,3,4,12,5,14,7,8,15,13,6,11,10,9,17,16,18,19,26,23,27,24,28,25,30,29/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;d17;d18;d19;s15;s16;s19;s13s21;s14s22;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;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;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;-.8675,1.5031,0;7.827,1.4947,0;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;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;
Duplicates	ChEBI32204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32204.sdf