CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32206 (10126)

Formula C₂₁H₁₆O₇

MW 380.35

InChIKey FHUWFKLKKCQTOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.8924

PSA 124.29

MR 101.171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.96469

PM7_Total_Energy_ev -4863.08538

PM7_Electronic_Energy_ev -36877.2883

PM7_Dipole_Debye 5.5834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 355.7

PM7_COSMO_Volue_cubic_ang 406.93

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.3818679760665975

OPENEYE_Name methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6~{H}-tetracene-2-carboxylate

SMILES c1c2cc(c(c(c2c(c3c1Cc4cc(cc(c4C3=O)O)O)O)C)C(=O)OC)O

Canonical_SMILES COC(=O)c1c(O)cc2c(c1C)c(O)c1c(c2)Cc2c(C1=O)c(O)cc(c2)O

InChI 1/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3

InChI_3D 1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3

AuxInfo 1/0/N:20,21,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,25,24,26,27,22,23,28/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;;;;s1d7;d3s8;s6d9;d2s9;s3d4;s4d8;d6s7;s7s8;s9;s10s11;s12;;d17;d18;s13;s14;s15;s16;s18s21;s1;s2;s3;s4;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/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;3.4738,-.0002,0;5.2104,0,0;;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;-.8653,-.5012,0;4.3415,1.5149,0;.8676,-1.4978,0;-1.7292,-2.0025,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;7.3845,-.2613,0;4.019,1.897,0;4.6627,1.8981,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates ChEBI32206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.sdf

Formula	C₂₁H₁₆O₇
MW	380.35
InChIKey	FHUWFKLKKCQTOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.8924
PSA	124.29
MR	101.171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.96469
PM7_Total_Energy_ev	-4863.08538
PM7_Electronic_Energy_ev	-36877.2883
PM7_Dipole_Debye	5.5834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	355.7
PM7_COSMO_Volue_cubic_ang	406.93
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.3818679760665975
OPENEYE_Name	methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6~{H}-tetracene-2-carboxylate
SMILES	c1c2cc(c(c(c2c(c3c1Cc4cc(cc(c4C3=O)O)O)O)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(O)cc2c(c1C)c(O)c1c(c2)Cc2c(C1=O)c(O)cc(c2)O
InChI	1/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3
InChI_3D	1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3
AuxInfo	1/0/N:20,21,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,25,24,26,27,22,23,28/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s5;;;;s1d7;d3s8;s6d9;d2s9;s3d4;s4d8;d6s7;s7s8;s9;s10s11;s12;;d17;d18;s13;s14;s15;s16;s18s21;s1;s2;s3;s4;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/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;3.4738,-.0002,0;5.2104,0,0;;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;-.8653,-.5012,0;4.3415,1.5149,0;.8676,-1.4978,0;-1.7292,-2.0025,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;7.3845,-.2613,0;4.019,1.897,0;4.6627,1.8981,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	ChEBI32206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32206.sdf