CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185238 (99889)

Formula C₂₄H₃₀O₈

MW 446.5

InChIKey PETDNGRBYPTDNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.6527

PSA 133.52

MR 114.926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.96491

PM7_Total_Energy_ev -5714.59637

PM7_Electronic_Energy_ev -53203.64534

PM7_Dipole_Debye 9.0114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 416.85

PM7_COSMO_Volue_cubic_ang 522.39

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.7571837033058837

OPENEYE_Name [(2~{R},2~{a}~{S},4~{a}~{R},7~{R},7~{a}~{S},7~{b}~{R})-3-formyl-2~{a},4~{a},7-trihydroxy-6,6,7~{b}-trimethyl-2,5,7,7~{a}-tetrahydro-1~{H}-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate

SMILES c1c(c(c(cc1OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C)C

Canonical_SMILES COc1cc(C)c(c(c1)O)C(=O)O[C@@H]1C[C@]2([C@]1(O)C(=C[C@]1([C@@H]2[C@@H](O)C(C1)(C)C)O)C=O)C

InChI 1/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3

InChI_3D 1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1

AuxInfo 1/0/N:20,22,23,21,24,1,2,7,11,9,12,4,8,5,6,14,3,13,15,10,19,18,16,17,25,27,28,26,29,30,31,32/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s8;s3;;;;s11;s13;s7s12s13;s8s14;s11s13s17;s12s15;s4;s18;s19;s19;;d9;d10;s6;s15;s16;s17;s5s24;s10s14;s1;s2;s7;s9;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9755,4.8566,0;-4.4729,3.9921,0;-5.3435,2.474,0;-1.735,2.0001,0;-2.108,4.3651,0;-4.7899,6.6743,0;-3.4781,5.7271,0;-2.6054,3.4976,0;-3.1718,6.679,0;-4.478,5.7241,0;-3.4729,3.995,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-2.2705,5.5717,0;-2.8155,8.5684,0;-5.1574,8.5615,0;1.7313,-1.0038,0;-6.3435,2.471,0;-2.5995,1.4976,0;0,3.0104,0;-1.571,5.972,0;-3.8927,6.5349,0;-3.9209,2.3033,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,-.5,0;1.3012,1.7514,0;-5.4755,4.8551,0;-5.0922,2.0417,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-5.0411,7.1065,0;-5.246,6.4695,0;-3.7268,5.2933,0;-2.8542,3.0638,0;-2.9231,7.1128,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9159,5.2192,0;-2.6251,5.9242,0;-1.918,5.9263,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;-4.7868,8.8971,0;-5.528,8.2258,0;-5.4931,8.9321,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;.433,3.2604,0;-1.1674,6.267,0;-4.0974,6.991,0;-3.5663,1.9508,0;

Duplicates ChEBI185238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.sdf

Formula	C₂₄H₃₀O₈
MW	446.5
InChIKey	PETDNGRBYPTDNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.6527
PSA	133.52
MR	114.926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.96491
PM7_Total_Energy_ev	-5714.59637
PM7_Electronic_Energy_ev	-53203.64534
PM7_Dipole_Debye	9.0114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	416.85
PM7_COSMO_Volue_cubic_ang	522.39
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.7571837033058837
OPENEYE_Name	[(2~{R},2~{a}~{S},4~{a}~{R},7~{R},7~{a}~{S},7~{b}~{R})-3-formyl-2~{a},4~{a},7-trihydroxy-6,6,7~{b}-trimethyl-2,5,7,7~{a}-tetrahydro-1~{H}-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C)C
Canonical_SMILES	COc1cc(C)c(c(c1)O)C(=O)O[C@@H]1C[C@]2([C@]1(O)C(=C[C@]1([C@@H]2[C@@H](O)C(C1)(C)C)O)C=O)C
InChI	1/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3
InChI_3D	1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1
AuxInfo	1/0/N:20,22,23,21,24,1,2,7,11,9,12,4,8,5,6,14,3,13,15,10,19,18,16,17,25,27,28,26,29,30,31,32/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s8;s3;;;;s11;s13;s7s12s13;s8s14;s11s13s17;s12s15;s4;s18;s19;s19;;d9;d10;s6;s15;s16;s17;s5s24;s10s14;s1;s2;s7;s9;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9755,4.8566,0;-4.4729,3.9921,0;-5.3435,2.474,0;-1.735,2.0001,0;-2.108,4.3651,0;-4.7899,6.6743,0;-3.4781,5.7271,0;-2.6054,3.4976,0;-3.1718,6.679,0;-4.478,5.7241,0;-3.4729,3.995,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-2.2705,5.5717,0;-2.8155,8.5684,0;-5.1574,8.5615,0;1.7313,-1.0038,0;-6.3435,2.471,0;-2.5995,1.4976,0;0,3.0104,0;-1.571,5.972,0;-3.8927,6.5349,0;-3.9209,2.3033,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,-.5,0;1.3012,1.7514,0;-5.4755,4.8551,0;-5.0922,2.0417,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-5.0411,7.1065,0;-5.246,6.4695,0;-3.7268,5.2933,0;-2.8542,3.0638,0;-2.9231,7.1128,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9159,5.2192,0;-2.6251,5.9242,0;-1.918,5.9263,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;-4.7868,8.8971,0;-5.528,8.2258,0;-5.4931,8.9321,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;.433,3.2604,0;-1.1674,6.267,0;-4.0974,6.991,0;-3.5663,1.9508,0;
Duplicates	ChEBI185238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185238.sdf