CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39073 (12627)

Formula C₂₁H₁₂O₇

MW 376.32

InChIKey BZTDTCNHAFUJOG-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.364

PSA 113.29

MR 95.7028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.82967

PM7_Total_Energy_ev -4807.7899

PM7_Electronic_Energy_ev -36857.395

PM7_Dipole_Debye 5.28768

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 345.75

PM7_COSMO_Volue_cubic_ang 398.49

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.8428396315989364

OPENEYE_Name 3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid

SMILES c1cc(cc2c1C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O)C(=O)O

Canonical_SMILES Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)O

InChI 1/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)/f/h24H

InChI_3D 1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)

AuxInfo 1/1/N:2,5,6,1,3,4,7,8,9,11,17,18,10,12,13,14,15,16,20,19,21,26,27,23,28,22,24,25/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)(24,25)/F:2,5,6,1,3,4,7,8,9,11,17,18,10,12,13,14,15,16,20,19,21,26,27,28,23,22,24,25/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s2d7;s3;s4;s7d10;s8d12;s9d13;s5d8;s6d9;s10;s11;s12s13s14;d19;d20;s15s16;s19s21;s17;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s27;s28;/rC:;-.5,-.866,0;1.3192,-1.9453,0;3.6371,.629,0;1.1113,-2.9234,0;4.5882,.9381,0;1,-1.7321,0;2.8055,-3.2835,0;5.1234,-.7092,0;1,0,0;0,-1.7321,0;2.2702,-1.6363,0;3.4292,-.3491,0;1.5,-.866,0;3.0134,-2.3054,0;4.1723,-1.0182,0;1.8544,-3.5926,0;5.3313,.2689,0;1.6691,.7431,0;-.875,-3.2476,0;2.4781,-.6581,0;1.4612,1.7213,0;-1.875,-3.2476,0;3.9644,-1.9964,0;2.5827,.3364,0;1.6465,-4.5707,0;6.2824,.5779,0;-.375,-4.1136,0;-.25,.433,0;-1,-.866,0;.9476,-1.6107,0;3.2655,.9636,0;.6357,-3.0779,0;4.6921,1.4271,0;1.25,-2.1651,0;3.177,-3.6181,0;5.495,-1.0438,0;2.0181,-4.9053,0;6.3863,1.067,0;-.625,-4.5466,0;

Duplicates ChEBI39073;ChEBI138465_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.sdf

Formula	C₂₁H₁₂O₇
MW	376.32
InChIKey	BZTDTCNHAFUJOG-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.364
PSA	113.29
MR	95.7028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.82967
PM7_Total_Energy_ev	-4807.7899
PM7_Electronic_Energy_ev	-36857.395
PM7_Dipole_Debye	5.28768
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	345.75
PM7_COSMO_Volue_cubic_ang	398.49
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.8428396315989364
OPENEYE_Name	3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O)C(=O)O
Canonical_SMILES	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)O
InChI	1/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)/f/h24H
InChI_3D	1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)
AuxInfo	1/1/N:2,5,6,1,3,4,7,8,9,11,17,18,10,12,13,14,15,16,20,19,21,26,27,23,28,22,24,25/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)(24,25)/F:2,5,6,1,3,4,7,8,9,11,17,18,10,12,13,14,15,16,20,19,21,26,27,28,23,22,24,25/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s2d7;s3;s4;s7d10;s8d12;s9d13;s5d8;s6d9;s10;s11;s12s13s14;d19;d20;s15s16;s19s21;s17;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s27;s28;/rC:;-.5,-.866,0;1.3192,-1.9453,0;3.6371,.629,0;1.1113,-2.9234,0;4.5882,.9381,0;1,-1.7321,0;2.8055,-3.2835,0;5.1234,-.7092,0;1,0,0;0,-1.7321,0;2.2702,-1.6363,0;3.4292,-.3491,0;1.5,-.866,0;3.0134,-2.3054,0;4.1723,-1.0182,0;1.8544,-3.5926,0;5.3313,.2689,0;1.6691,.7431,0;-.875,-3.2476,0;2.4781,-.6581,0;1.4612,1.7213,0;-1.875,-3.2476,0;3.9644,-1.9964,0;2.5827,.3364,0;1.6465,-4.5707,0;6.2824,.5779,0;-.375,-4.1136,0;-.25,.433,0;-1,-.866,0;.9476,-1.6107,0;3.2655,.9636,0;.6357,-3.0779,0;4.6921,1.4271,0;1.25,-2.1651,0;3.177,-3.6181,0;5.495,-1.0438,0;2.0181,-4.9053,0;6.3863,1.067,0;-.625,-4.5466,0;
Duplicates	ChEBI39073;ChEBI138465_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39073.sdf