CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4656 (1864)

Formula C₂₄H₂₆O₇

MW 426.47

InChIKey UHWIZIJICYWABA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.3925

PSA 92.04

MR 115.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.58883

PM7_Total_Energy_ev -5365.78336

PM7_Electronic_Energy_ev -48529.91917

PM7_Dipole_Debye 5.44576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 422.52

PM7_COSMO_Volue_cubic_ang 516.69

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.9887208790546245

OPENEYE_Name [(9~{R},10~{R})-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OC(=O)C=C(C)C)OC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C)C

InChI 1/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3

InChI_3D 1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,24,1,7,2,8,10,11,12,13,3,5,9,14,15,4,6,16,17,18,25,26,27,28,30,31,29/E:(1,2)(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;d10;d11;s10;s11;s4;s16;s17;s12;s12;s13;s13;s18;s18;d9;d14;d15;s6s9;s5s18;s14s16;s15s17;s1;s2;s7;s8;s10;s11;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;3.2172,-4.2469,0;6.5797,-2.5793,0;2.4483,-4.8862,0;6.7497,-3.5647,0;3.0481,-3.2613,0;5.6413,-2.2338,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;1.5101,-4.5398,0;2.6174,-5.8718,0;7.6882,-3.9102,0;5.9814,-4.2047,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;2.11,-2.915,0;4.8729,-2.8738,0;1.5058,-.8814,0;4.5383,.8534,0;3.8171,-2.6221,0;5.4712,-1.2484,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.6863,-4.4201,0;6.9639,-2.2593,0;3.0507,-1.0666,0;4.4437,-1.3949,0;1.6833,-4.0708,0;1.337,-5.0089,0;1.0411,-4.3667,0;2.1246,-5.9563,0;3.1102,-5.7872,0;2.7019,-6.3646,0;7.8609,-3.4409,0;7.5155,-4.3794,0;8.1574,-4.0829,0;6.3013,-4.5889,0;5.6614,-3.8205,0;5.5972,-4.5247,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;

Duplicates ChEBI4656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.sdf

Formula	C₂₄H₂₆O₇
MW	426.47
InChIKey	UHWIZIJICYWABA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.3925
PSA	92.04
MR	115.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.58883
PM7_Total_Energy_ev	-5365.78336
PM7_Electronic_Energy_ev	-48529.91917
PM7_Dipole_Debye	5.44576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	422.52
PM7_COSMO_Volue_cubic_ang	516.69
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.9887208790546245
OPENEYE_Name	[(9~{R},10~{R})-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OC(=O)C=C(C)C)OC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C)C
InChI	1/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3
InChI_3D	1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,24,1,7,2,8,10,11,12,13,3,5,9,14,15,4,6,16,17,18,25,26,27,28,30,31,29/E:(1,2)(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;d10;d11;s10;s11;s4;s16;s17;s12;s12;s13;s13;s18;s18;d9;d14;d15;s6s9;s5s18;s14s16;s15s17;s1;s2;s7;s8;s10;s11;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;3.2172,-4.2469,0;6.5797,-2.5793,0;2.4483,-4.8862,0;6.7497,-3.5647,0;3.0481,-3.2613,0;5.6413,-2.2338,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;1.5101,-4.5398,0;2.6174,-5.8718,0;7.6882,-3.9102,0;5.9814,-4.2047,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;2.11,-2.915,0;4.8729,-2.8738,0;1.5058,-.8814,0;4.5383,.8534,0;3.8171,-2.6221,0;5.4712,-1.2484,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.6863,-4.4201,0;6.9639,-2.2593,0;3.0507,-1.0666,0;4.4437,-1.3949,0;1.6833,-4.0708,0;1.337,-5.0089,0;1.0411,-4.3667,0;2.1246,-5.9563,0;3.1102,-5.7872,0;2.7019,-6.3646,0;7.8609,-3.4409,0;7.5155,-4.3794,0;8.1574,-4.0829,0;6.3013,-4.5889,0;5.6614,-3.8205,0;5.5972,-4.5247,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;
Duplicates	ChEBI4656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4656.sdf