CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29671_t0 (8767)

Formula C₂₂H₁₆O₆

MW 376.36

InChIKey ABLACSIRCKEUOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.6559

PSA 115.06

MR 103.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.98404

PM7_Total_Energy_ev -4691.30148

PM7_Electronic_Energy_ev -38189.95875

PM7_Dipole_Debye 8.71379

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 332.25

PM7_COSMO_Volue_cubic_ang 395.03

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 4.0485295559792975

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

SMILES c1c2c-3c4c(c1O)c(cc(c4C(=O)c5c3c(c(cc5O)O)C(=O)C2(C)C)O)C

Canonical_SMILES Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(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/h4-6,23-26H,1-3H3

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/h4-6,23-26H,1-3H3

AuxInfo 1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;d4;s6;s4;d7;s7;d1s6;d2s5;s1d5;s2d8;d3s9;s3d10;s8s9;s10;s11s18;s12;s19;s19;d17;d18;s13;s14;s15;s16;s1;s2;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/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;1.3114,-1.7542,0;4.8418,-1.7291,0;6.1028,2.0421,0;

Duplicates ChEBI29671_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.sdf

Formula	C₂₂H₁₆O₆
MW	376.36
InChIKey	ABLACSIRCKEUOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.6559
PSA	115.06
MR	103.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.98404
PM7_Total_Energy_ev	-4691.30148
PM7_Electronic_Energy_ev	-38189.95875
PM7_Dipole_Debye	8.71379
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	332.25
PM7_COSMO_Volue_cubic_ang	395.03
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	4.0485295559792975
OPENEYE_Name	2,4,10,14-tetrahydroxy-7,7,12-trimethyl-pentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1(18),2,4,8,10,12,14,16-octaene-6,19-dione
SMILES	c1c2c-3c4c(c1O)c(cc(c4C(=O)c5c3c(c(cc5O)O)C(=O)C2(C)C)O)C
Canonical_SMILES	Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(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/h4-6,23-26H,1-3H3
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/h4-6,23-26H,1-3H3
AuxInfo	1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;d4;s6;s4;d7;s7;d1s6;d2s5;s1d5;s2d8;d3s9;s3d10;s8s9;s10;s11s18;s12;s19;s19;d17;d18;s13;s14;s15;s16;s1;s2;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/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;1.3114,-1.7542,0;4.8418,-1.7291,0;6.1028,2.0421,0;
Duplicates	ChEBI29671_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29671_t0.sdf