CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4583 (1827)

Formula C₂₁H₂₄O₇

MW 388.42

InChIKey ALKTVPFKDYZFGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

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 3.33

logP 3.5261

PSA 92.04

MR 102.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.63831

PM7_Total_Energy_ev -4971.06282

PM7_Electronic_Energy_ev -43502.30888

PM7_Dipole_Debye 6.27971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 365.55

PM7_COSMO_Volue_cubic_ang 466.2

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.181610103626943

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

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

Canonical_SMILES CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI 1/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3

InChI_3D 1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1

AuxInfo 1/0/N:18,19,15,16,17,1,7,2,8,20,21,10,3,5,9,11,4,6,12,13,14,23,22,24,27,25,28,26/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;s4;s12;s13;s10;s14;s14;;;s11;s18s19s20;d9;d10;d11;s6s9;s5s14;s10s12;s11s13;s1;s2;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/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;2.9213,-2.5221,0;5.6413,-2.2338,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0904,-3.5077,0;5.81,.6122,0;6.3782,-1.1569,0;7.1727,-3.8632,0;8.4566,-3.2702,0;6.5797,-2.5793,0;7.5181,-2.9247,0;-.0076,-1.7364,0;1.9832,-2.1758,0;4.8729,-2.8738,0;1.5058,-.8814,0;4.5383,.8534,0;3.6903,-1.8829,0;5.4712,-1.2484,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;2.5976,-3.5923,0;3.5832,-3.4232,0;3.175,-4.0005,0;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;6.7035,-3.6904,0;7.6419,-4.0359,0;7,-4.3324,0;8.6293,-2.801,0;8.2838,-3.7394,0;8.9258,-3.4429,0;6.407,-3.0485,0;6.7524,-2.11,0;7.6909,-2.4555,0;

Duplicates ChEBI4583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.sdf

Formula	C₂₁H₂₄O₇
MW	388.42
InChIKey	ALKTVPFKDYZFGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
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	3.33
logP	3.5261
PSA	92.04
MR	102.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.63831
PM7_Total_Energy_ev	-4971.06282
PM7_Electronic_Energy_ev	-43502.30888
PM7_Dipole_Debye	6.27971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	365.55
PM7_COSMO_Volue_cubic_ang	466.2
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.181610103626943
OPENEYE_Name	[(9~{R},10~{R})-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OC(=O)CC(C)C)OC(=O)C
Canonical_SMILES	CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C
InChI	1/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3
InChI_3D	1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1
AuxInfo	1/0/N:18,19,15,16,17,1,7,2,8,20,21,10,3,5,9,11,4,6,12,13,14,23,22,24,27,25,28,26/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;s4;s12;s13;s10;s14;s14;;;s11;s18s19s20;d9;d10;d11;s6s9;s5s14;s10s12;s11s13;s1;s2;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/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;2.9213,-2.5221,0;5.6413,-2.2338,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0904,-3.5077,0;5.81,.6122,0;6.3782,-1.1569,0;7.1727,-3.8632,0;8.4566,-3.2702,0;6.5797,-2.5793,0;7.5181,-2.9247,0;-.0076,-1.7364,0;1.9832,-2.1758,0;4.8729,-2.8738,0;1.5058,-.8814,0;4.5383,.8534,0;3.6903,-1.8829,0;5.4712,-1.2484,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;2.5976,-3.5923,0;3.5832,-3.4232,0;3.175,-4.0005,0;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;6.7035,-3.6904,0;7.6419,-4.0359,0;7,-4.3324,0;8.6293,-2.801,0;8.2838,-3.7394,0;8.9258,-3.4429,0;6.407,-3.0485,0;6.7524,-2.11,0;7.6909,-2.4555,0;
Duplicates	ChEBI4583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4583.sdf