CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181249_s0 (96870)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey IAFDNCWNSBMBIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

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 3.01

logP 3.136

PSA 92.04

MR 97.699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.53433

PM7_Total_Energy_ev -4821.05437

PM7_Electronic_Energy_ev -38976.55586

PM7_Dipole_Debye 5.603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 372.16

PM7_COSMO_Volue_cubic_ang 442.88

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.2773008098380325

OPENEYE_Name [(2~{S},3~{S})-2-(1-acetoxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate

SMILES c1c2c(cc3c1C(C(O3)C(C)(C)OC(=O)C)OC(=O)C(C)C)oc(=O)cc2

Canonical_SMILES CC(=O)OC([C@H]1Oc2c([C@@H]1OC(=O)C(C)C)cc1c(c2)oc(=O)cc1)(C)C

InChI 1/C20H22O7/c1-10(2)19(23)26-17-13-8-12-6-7-16(22)24-14(12)9-15(13)25-18(17)20(4,5)27-11(3)21/h6-10,17-18H,1-5H3

InChI_3D 1S/C20H22O7/c1-10(2)19(23)26-17-13-8-12-6-7-16(22)24-14(12)9-15(13)25-18(17)20(4,5)27-11(3)21/h6-10,17-18H,1-5H3/t17-,18-/m0/s1

AuxInfo 1/0/N:15,16,14,17,18,7,8,1,2,19,10,3,4,5,6,9,12,13,11,20,22,21,23,24,25,26,27/E:(1,2)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10;;;;;s11s15s16;s13s17s18;d9;d10;d11;s5s9;s6s13;s11s12;s10s20;s1;s2;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;5.4275,2.8453,0;5.2937,-1.8333,0;4.4354,-.3289,0;5.0324,.4839,0;4.7621,3.5918,0;5.6527,-3.2012,0;6.6616,-1.4743,0;6.4443,.4027,0;6.5255,1.8146,0;6.1571,-2.3378,0;5.7789,1.1492,0;-.8597,1.5079,0;6.4067,3.0482,0;4.4251,-2.3289,0;.8737,1.5068,0;4.4438,1.3027,0;5.2988,-.8333,0;5.1136,1.8958,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.2297,-.7846,0;5.4022,.1474,0;5.1354,3.9245,0;4.3889,3.2591,0;4.4295,3.9651,0;6.0844,-3.4534,0;5.221,-2.949,0;5.4005,-3.6329,0;7.0933,-1.7266,0;6.2299,-1.2221,0;6.9138,-1.0426,0;6.8176,.7354,0;6.071,.07,0;6.7769,.0294,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.5889,-2.59,0;

Duplicates ChEBI181249_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	IAFDNCWNSBMBIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
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	3.01
logP	3.136
PSA	92.04
MR	97.699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.53433
PM7_Total_Energy_ev	-4821.05437
PM7_Electronic_Energy_ev	-38976.55586
PM7_Dipole_Debye	5.603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	372.16
PM7_COSMO_Volue_cubic_ang	442.88
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.2773008098380325
OPENEYE_Name	[(2~{S},3~{S})-2-(1-acetoxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate
SMILES	c1c2c(cc3c1C(C(O3)C(C)(C)OC(=O)C)OC(=O)C(C)C)oc(=O)cc2
Canonical_SMILES	CC(=O)OC([C@H]1Oc2c([C@@H]1OC(=O)C(C)C)cc1c(c2)oc(=O)cc1)(C)C
InChI	1/C20H22O7/c1-10(2)19(23)26-17-13-8-12-6-7-16(22)24-14(12)9-15(13)25-18(17)20(4,5)27-11(3)21/h6-10,17-18H,1-5H3
InChI_3D	1S/C20H22O7/c1-10(2)19(23)26-17-13-8-12-6-7-16(22)24-14(12)9-15(13)25-18(17)20(4,5)27-11(3)21/h6-10,17-18H,1-5H3/t17-,18-/m0/s1
AuxInfo	1/0/N:15,16,14,17,18,7,8,1,2,19,10,3,4,5,6,9,12,13,11,20,22,21,23,24,25,26,27/E:(1,2)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10;;;;;s11s15s16;s13s17s18;d9;d10;d11;s5s9;s6s13;s11s12;s10s20;s1;s2;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;5.4275,2.8453,0;5.2937,-1.8333,0;4.4354,-.3289,0;5.0324,.4839,0;4.7621,3.5918,0;5.6527,-3.2012,0;6.6616,-1.4743,0;6.4443,.4027,0;6.5255,1.8146,0;6.1571,-2.3378,0;5.7789,1.1492,0;-.8597,1.5079,0;6.4067,3.0482,0;4.4251,-2.3289,0;.8737,1.5068,0;4.4438,1.3027,0;5.2988,-.8333,0;5.1136,1.8958,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.2297,-.7846,0;5.4022,.1474,0;5.1354,3.9245,0;4.3889,3.2591,0;4.4295,3.9651,0;6.0844,-3.4534,0;5.221,-2.949,0;5.4005,-3.6329,0;7.0933,-1.7266,0;6.2299,-1.2221,0;6.9138,-1.0426,0;6.8176,.7354,0;6.071,.07,0;6.7769,.0294,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.5889,-2.59,0;
Duplicates	ChEBI181249_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181249_s0.sdf