CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6056 (2653)

Formula C₂₁H₂₂O₇

MW 386.4

InChIKey VPDWBGHNQKUFNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

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 3.03

logP 3.4462

PSA 92.04

MR 102.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.76021

PM7_Total_Energy_ev -4943.47665

PM7_Electronic_Energy_ev -41902.66503

PM7_Dipole_Debye 4.77204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 381.72

PM7_COSMO_Volue_cubic_ang 459.37

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.0786777108433734

OPENEYE_Name [(9~{R},10~{R})-9-acetoxy-8,8-dimethyl-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)OC(=O)C=C(C)C

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

InChI 1/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3

InChI_3D 1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,1,7,2,8,10,11,13,3,5,9,12,4,6,14,15,16,24,22,23,28,25,27,26/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;;s4;s14;s15;s11;s11;s13;s16;s16;d9;d12;d13;s6s9;s5s16;s12s14;s13s15;s1;s2;s7;s8;s10;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;3.2172,-4.2469,0;2.4483,-4.8862,0;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;6.5797,-2.5793,0;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;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;6.407,-3.0485,0;6.7524,-2.11,0;7.0489,-2.752,0;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 ChEBI6056

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.sdf

Formula	C₂₁H₂₂O₇
MW	386.4
InChIKey	VPDWBGHNQKUFNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
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	3.03
logP	3.4462
PSA	92.04
MR	102.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.76021
PM7_Total_Energy_ev	-4943.47665
PM7_Electronic_Energy_ev	-41902.66503
PM7_Dipole_Debye	4.77204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	381.72
PM7_COSMO_Volue_cubic_ang	459.37
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.0786777108433734
OPENEYE_Name	[(9~{R},10~{R})-9-acetoxy-8,8-dimethyl-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)OC(=O)C=C(C)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1
InChI	1/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3
InChI_3D	1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,1,7,2,8,10,11,13,3,5,9,12,4,6,14,15,16,24,22,23,28,25,27,26/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;;s4;s14;s15;s11;s11;s13;s16;s16;d9;d12;d13;s6s9;s5s16;s12s14;s13s15;s1;s2;s7;s8;s10;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;3.2172,-4.2469,0;2.4483,-4.8862,0;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;6.5797,-2.5793,0;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;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;6.407,-3.0485,0;6.7524,-2.11,0;7.0489,-2.752,0;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	ChEBI6056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6056.sdf