CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29671_t1 (8768)

Formula C₂₂H₁₃O₆

MW 373.34

InChIKey MJKDGCARCYPVQG-LUUTVFAANA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.8925

PSA 115.06

MR 104.733

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.95507

PM7_Total_Energy_ev -4646.26271

PM7_Electronic_Energy_ev -36641.1515

PM7_Dipole_Debye 24.98681

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.976

PM7_LUMO_Energy_ev 7.674

PM7_COSMO_Area_square_ang 336.85

PM7_COSMO_Volue_cubic_ang 403.22

PM7_Electron_Affinity_ev -7.674

PM7_Ionization_Energy_ev -1.976

PM7_Energy_Gap_ev 5.698

PM7_Global_Hardness_ev 2.849

PM7_Global_Softness_ev 0.351000351000351

PM7_Chemical_Potential_ev 4.825

PM7_Electronigativity_ev -4.825

PM7_Back_Donation_Energy_ev -0.71225

PM7_Electrophilicity_ev 4.085753773253773

OPENEYE_Name 10-hydroxy-7,7,12-trimethyl-4,14-dioxo-pentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1(18),2,5,8,10,12,15(19),16-octaene-2,6,19-triolate

SMILES c1c2c3c4c(c1O)c(cc(=O)c4c(c5c3c(=C(C2(C)C)[O-])c(=O)cc5[O-])[O-])C

Canonical_SMILES O=C1C=C(O)c2c3C1=C(O)C(c1c3c3c(c2O)C(=O)C=C(c3c(c1)O)C)(C)C

InChI 1/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,24-25,27-28H,1-3H3/p-3/fC22H13O6/h25,27-28h/q-3

InChI_3D 1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,24-25,27-28H,1-3H3

AuxInfo 1/1/N:20,21,22,2,1,3,12,11,14,13,15,16,5,6,8,9,10,4,7,17,18,19,26,25,27,28,23,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCO-O-OOO-OHHHHHHHHHHHHH/rB:;;;s4;d4;s6;s4;d7;s7;d1s6;d2s5;s1d5;s2s8;d3s9;s3s10;d8s9;d10;s11s18;s12;s19;s19;s17;s18;s13;d14;s15;d16;s1;s2;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:1.7655,3.0522,0;;5.2606,.0268,0;1.7583,1.0194,0;.8788,1.5325,0;2.6384,1.5222,0;3.5108,1.0108,0;1.759,0,0;3.5231,.0054,0;4.3704,1.527,0;2.645,2.5391,0;0,1.0183,0;.8786,2.5479,0;.8788,-.5041,0;4.3952,-.4839,0;5.2482,1.0323,0;2.6365,-.5052,0;4.4022,2.5275,0;3.5241,3.0446,0;-.8675,1.5158,0;2.8844,3.8132,0;4.6574,4.378,0;2.6366,-1.5052,0;5.2781,3.0099,0;.0142,3.0507,0;.8785,-1.5041,0;4.4061,-1.4838,0;6.1085,1.5421,0;1.7683,3.5522,0;-.4327,-.2506,0;5.6963,-.2185,0;-.6187,1.9495,0;-1.1162,1.082,0;-1.3012,1.7645,0;3.2687,4.1331,0;2.5646,4.1975,0;2.5001,3.4934,0;5.0384,4.0542,0;4.2764,4.7018,0;4.9812,4.759,0;.0158,3.5507,0;

Duplicates ChEBI29671_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.sdf

Formula	C₂₂H₁₃O₆
MW	373.34
InChIKey	MJKDGCARCYPVQG-LUUTVFAANA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.8925
PSA	115.06
MR	104.733
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.95507
PM7_Total_Energy_ev	-4646.26271
PM7_Electronic_Energy_ev	-36641.1515
PM7_Dipole_Debye	24.98681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.976
PM7_LUMO_Energy_ev	7.674
PM7_COSMO_Area_square_ang	336.85
PM7_COSMO_Volue_cubic_ang	403.22
PM7_Electron_Affinity_ev	-7.674
PM7_Ionization_Energy_ev	-1.976
PM7_Energy_Gap_ev	5.698
PM7_Global_Hardness_ev	2.849
PM7_Global_Softness_ev	0.351000351000351
PM7_Chemical_Potential_ev	4.825
PM7_Electronigativity_ev	-4.825
PM7_Back_Donation_Energy_ev	-0.71225
PM7_Electrophilicity_ev	4.085753773253773
OPENEYE_Name	10-hydroxy-7,7,12-trimethyl-4,14-dioxo-pentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1(18),2,5,8,10,12,15(19),16-octaene-2,6,19-triolate
SMILES	c1c2c3c4c(c1O)c(cc(=O)c4c(c5c3c(=C(C2(C)C)[O-])c(=O)cc5[O-])[O-])C
Canonical_SMILES	O=C1C=C(O)c2c3C1=C(O)C(c1c3c3c(c2O)C(=O)C=C(c3c(c1)O)C)(C)C
InChI	1/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,24-25,27-28H,1-3H3/p-3/fC22H13O6/h25,27-28h/q-3
InChI_3D	1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,24-25,27-28H,1-3H3
AuxInfo	1/1/N:20,21,22,2,1,3,12,11,14,13,15,16,5,6,8,9,10,4,7,17,18,19,26,25,27,28,23,24/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCO-O-OOO-OHHHHHHHHHHHHH/rB:;;;s4;d4;s6;s4;d7;s7;d1s6;d2s5;s1d5;s2s8;d3s9;s3s10;d8s9;d10;s11s18;s12;s19;s19;s17;s18;s13;d14;s15;d16;s1;s2;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:1.7655,3.0522,0;;5.2606,.0268,0;1.7583,1.0194,0;.8788,1.5325,0;2.6384,1.5222,0;3.5108,1.0108,0;1.759,0,0;3.5231,.0054,0;4.3704,1.527,0;2.645,2.5391,0;0,1.0183,0;.8786,2.5479,0;.8788,-.5041,0;4.3952,-.4839,0;5.2482,1.0323,0;2.6365,-.5052,0;4.4022,2.5275,0;3.5241,3.0446,0;-.8675,1.5158,0;2.8844,3.8132,0;4.6574,4.378,0;2.6366,-1.5052,0;5.2781,3.0099,0;.0142,3.0507,0;.8785,-1.5041,0;4.4061,-1.4838,0;6.1085,1.5421,0;1.7683,3.5522,0;-.4327,-.2506,0;5.6963,-.2185,0;-.6187,1.9495,0;-1.1162,1.082,0;-1.3012,1.7645,0;3.2687,4.1331,0;2.5646,4.1975,0;2.5001,3.4934,0;5.0384,4.0542,0;4.2764,4.7018,0;4.9812,4.759,0;.0158,3.5507,0;
Duplicates	ChEBI29671_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t1.sdf