CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32205 (10125)

Formula C₂₀H₁₄O₇

MW 366.33

InChIKey BJSNGVYBQJIGRT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.804

PSA 135.29

MR 96.8508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.19079

PM7_Total_Energy_ev -4713.51479

PM7_Electronic_Energy_ev -34712.11064

PM7_Dipole_Debye 4.04194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 334.66

PM7_COSMO_Volue_cubic_ang 379.3

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.445102096985583

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

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

Canonical_SMILES Oc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O

InChI 1/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)

AuxInfo 1/1/N:20,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,24,23,25,26,21,22,27/E:(26,27)/F:20,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,24,23,25,26,21,27,22/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;s5;;;;s1d7;d3s8;s6d9;d2s9;s3d4;s4d8;d6s7;s7s8;s9;s10s11;s12;d17;d18;s13;s14;s15;s16;s18;s1;s2;s3;s4;s19;s19;s20;s20;s20;s23;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;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;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;

Duplicates ChEBI32205

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.sdf

Formula	C₂₀H₁₄O₇
MW	366.33
InChIKey	BJSNGVYBQJIGRT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.804
PSA	135.29
MR	96.8508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.19079
PM7_Total_Energy_ev	-4713.51479
PM7_Electronic_Energy_ev	-34712.11064
PM7_Dipole_Debye	4.04194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	334.66
PM7_COSMO_Volue_cubic_ang	379.3
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.445102096985583
OPENEYE_Name	3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6~{H}-tetracene-2-carboxylic acid
SMILES	c1c2cc(c(c(c2c(c3c1Cc4cc(cc(c4C3=O)O)O)O)C)C(=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O
InChI	1/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)
AuxInfo	1/1/N:20,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,24,23,25,26,21,22,27/E:(26,27)/F:20,19,1,3,2,4,12,10,11,5,14,13,15,6,9,8,7,16,17,18,24,23,25,26,21,27,22/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;s5;;;;s1d7;d3s8;s6d9;d2s9;s3d4;s4d8;d6s7;s7s8;s9;s10s11;s12;d17;d18;s13;s14;s15;s16;s18;s1;s2;s3;s4;s19;s19;s20;s20;s20;s23;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;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;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;
Duplicates	ChEBI32205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32205.sdf