CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32199 (10119)

Formula C₂₂H₁₆O₈

MW 408.36

InChIKey IPQJRJBZGLDTMW-UHFFFAOYNA-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 1.69

logP 2.8356

PSA 130.36

MR 106.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.66969

PM7_Total_Energy_ev -5280.39825

PM7_Electronic_Energy_ev -40933.91267

PM7_Dipole_Debye 1.84745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 377.23

PM7_COSMO_Volue_cubic_ang 428.15

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 4.185799151343706

OPENEYE_Name methyl 3,10,12-trihydroxy-8-methoxy-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)O

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

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

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

AuxInfo 1/0/N:20,21,22,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,26,27,23,28,24,25,29,30/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;d17;d18;d19;s13;s15;s16;s14s21;s19s22;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;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;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;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;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates ChEBI32199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.sdf

Formula	C₂₂H₁₆O₈
MW	408.36
InChIKey	IPQJRJBZGLDTMW-UHFFFAOYNA-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	1.69
logP	2.8356
PSA	130.36
MR	106.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.66969
PM7_Total_Energy_ev	-5280.39825
PM7_Electronic_Energy_ev	-40933.91267
PM7_Dipole_Debye	1.84745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	377.23
PM7_COSMO_Volue_cubic_ang	428.15
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	4.185799151343706
OPENEYE_Name	methyl 3,10,12-trihydroxy-8-methoxy-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)O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)O
InChI	1/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3
InChI_3D	1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,26,27,23,28,24,25,29,30/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;;d17;d18;d19;s13;s15;s16;s14s21;s19s22;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;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;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;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;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	ChEBI32199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32199.sdf