CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31245_s0 (9234)

Formula C₂₁H₁₆O₈

MW 396.35

InChIKey NIJCZTKHKOATFT-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 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.4672

PSA 138.2

MR 98.5543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.17753

PM7_Total_Energy_ev -5157.83034

PM7_Electronic_Energy_ev -41167.81974

PM7_Dipole_Debye 2.13028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -2.186

PM7_COSMO_Area_square_ang 358.33

PM7_COSMO_Volue_cubic_ang 421.9

PM7_Electron_Affinity_ev 2.186

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -5.9555

PM7_Electronigativity_ev 5.9555

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 4.704600112747048

OPENEYE_Name methyl (1~{R},2~{R})-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(=O)CC(C4C(=O)OC)(C)O)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2cc3c(c(c2C(=O)C[C@@]1(C)O)O)C(=O)c1c(C3=O)cccc1O

InChI 1/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3

InChI_3D 1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1

AuxInfo 1/0/N:20,21,1,2,3,4,17,5,10,6,11,15,7,9,8,18,13,14,12,16,19,26,24,22,23,27,25,28,29/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;s15;s10s16;s17s18;s19;;d13;d14;d15;d16;s11;s12;s19;s16s21;s1;s2;s3;s4;s17;s17;s18;s20;s20;s20;s21;s21;s21;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0765,-.5057,0;4.9649,2.8544,0;6.9531,-.0086,0;6.0865,1.5111,0;6.958,.9998,0;7.5668,2.6405,0;3.3388,3.4508,0;2.5985,2.5123,0;2.6029,-1.4989,0;6.0702,-1.5057,0;5.3092,3.7933,0;.8676,-1.4978,0;4.3423,-1.5012,0;8.6797,.6863,0;3.9797,2.6832,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;7.446,.0754,0;7.1209,-.4796,0;6.4097,1.8926,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;2.955,3.1304,0;3.7226,3.7713,0;3.0183,3.8346,0;1.3005,-1.7479,0;4.7754,-1.7511,0;9.0032,1.0676,0;

Duplicates ChEBI31245_s0;ChEBI81874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.sdf

Formula	C₂₁H₁₆O₈
MW	396.35
InChIKey	NIJCZTKHKOATFT-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	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.4672
PSA	138.2
MR	98.5543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.17753
PM7_Total_Energy_ev	-5157.83034
PM7_Electronic_Energy_ev	-41167.81974
PM7_Dipole_Debye	2.13028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-2.186
PM7_COSMO_Area_square_ang	358.33
PM7_COSMO_Volue_cubic_ang	421.9
PM7_Electron_Affinity_ev	2.186
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-5.9555
PM7_Electronigativity_ev	5.9555
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	4.704600112747048
OPENEYE_Name	methyl (1~{R},2~{R})-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(=O)CC(C4C(=O)OC)(C)O)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2cc3c(c(c2C(=O)C[C@@]1(C)O)O)C(=O)c1c(C3=O)cccc1O
InChI	1/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3
InChI_3D	1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1
AuxInfo	1/0/N:20,21,1,2,3,4,17,5,10,6,11,15,7,9,8,18,13,14,12,16,19,26,24,22,23,27,25,28,29/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;;s4d9;d3s7;d8s9;s5s6;s7s8;s9;;s15;s10s16;s17s18;s19;;d13;d14;d15;d16;s11;s12;s19;s16s21;s1;s2;s3;s4;s17;s17;s18;s20;s20;s20;s21;s21;s21;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0765,-.5057,0;4.9649,2.8544,0;6.9531,-.0086,0;6.0865,1.5111,0;6.958,.9998,0;7.5668,2.6405,0;3.3388,3.4508,0;2.5985,2.5123,0;2.6029,-1.4989,0;6.0702,-1.5057,0;5.3092,3.7933,0;.8676,-1.4978,0;4.3423,-1.5012,0;8.6797,.6863,0;3.9797,2.6832,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;7.446,.0754,0;7.1209,-.4796,0;6.4097,1.8926,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;2.955,3.1304,0;3.7226,3.7713,0;3.0183,3.8346,0;1.3005,-1.7479,0;4.7754,-1.7511,0;9.0032,1.0676,0;
Duplicates	ChEBI31245_s0;ChEBI81874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31245_s0.sdf