CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182327_s0 (97496)

Formula C₁₈H₂₀O₈

MW 364.35

InChIKey QYARGOCFMSDSQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.628

PSA 119.36

MR 87.7748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.25185

PM7_Total_Energy_ev -4842.83271

PM7_Electronic_Energy_ev -39181.05153

PM7_Dipole_Debye 2.87042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 335.62

PM7_COSMO_Volue_cubic_ang 403.47

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.6035

PM7_Electronigativity_ev 5.6035

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.816605354321138

OPENEYE_Name methyl 2-[(1~{S},3~{S},4~{a}~{R},10~{a}~{S})-9,10~{a}-dihydroxy-4~{a}-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetate

SMILES c1cc2c(c(c1)O)C(=O)C3(C(OC(CC3(C2=O)OC)CC(=O)OC)C)O

Canonical_SMILES C[C@@H]1O[C@H](CC(=O)OC)C[C@]2([C@]1(O)C(=O)c1c(C2=O)cccc1O)OC

InChI 1/C18H20O8/c1-9-18(23)16(22)14-11(5-4-6-12(14)19)15(21)17(18,25-3)8-10(26-9)7-13(20)24-2/h4-6,9-10,19,23H,7-8H2,1-3H3

InChI_3D 1S/C18H20O8/c1-9-18(23)16(22)14-11(5-4-6-12(14)19)15(21)17(18,25-3)8-10(26-9)7-13(20)24-2/h4-6,9-10,19,23H,7-8H2,1-3H3/t9-,10+,17-,18+/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,3,18,10,12,11,4,6,9,5,7,8,13,14,23,21,19,20,24,25,26,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s10;;s7s10;s8s12s13;s12;;;s9s11;d7;d8;d9;s11s12;s6;s14;s9s16;s13s17;s1;s2;s3;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;7.9235,-.4755,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;3.4735,.0022,0;3.4738,-1.0059,0;5.4651,-2.8491,0;7.6222,-2.1812,0;3.4675,2.7522,0;6.9387,-.3016,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5665,.2903,0;5.2158,-1.0053,0;.8676,-2.5034,0;2.6085,-.5046,0;8.2652,-1.4153,0;3.4697,1.7522,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;4.0206,-1.8897,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;8.0051,-2.5027,0;7.2393,-1.8597,0;7.3007,-2.5641,0;2.9675,2.7511,0;3.9675,2.7533,0;3.4664,3.2522,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;2.6092,-.0046,0;

Duplicates ChEBI182327_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.sdf

Formula	C₁₈H₂₀O₈
MW	364.35
InChIKey	QYARGOCFMSDSQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.628
PSA	119.36
MR	87.7748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.25185
PM7_Total_Energy_ev	-4842.83271
PM7_Electronic_Energy_ev	-39181.05153
PM7_Dipole_Debye	2.87042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	335.62
PM7_COSMO_Volue_cubic_ang	403.47
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.6035
PM7_Electronigativity_ev	5.6035
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.816605354321138
OPENEYE_Name	methyl 2-[(1~{S},3~{S},4~{a}~{R},10~{a}~{S})-9,10~{a}-dihydroxy-4~{a}-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)C3(C(OC(CC3(C2=O)OC)CC(=O)OC)C)O
Canonical_SMILES	C[C@@H]1O[C@H](CC(=O)OC)C[C@]2([C@]1(O)C(=O)c1c(C2=O)cccc1O)OC
InChI	1/C18H20O8/c1-9-18(23)16(22)14-11(5-4-6-12(14)19)15(21)17(18,25-3)8-10(26-9)7-13(20)24-2/h4-6,9-10,19,23H,7-8H2,1-3H3
InChI_3D	1S/C18H20O8/c1-9-18(23)16(22)14-11(5-4-6-12(14)19)15(21)17(18,25-3)8-10(26-9)7-13(20)24-2/h4-6,9-10,19,23H,7-8H2,1-3H3/t9-,10+,17-,18+/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,3,18,10,12,11,4,6,9,5,7,8,13,14,23,21,19,20,24,25,26,22/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s10;;s7s10;s8s12s13;s12;;;s9s11;d7;d8;d9;s11s12;s6;s14;s9s16;s13s17;s1;s2;s3;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;7.9235,-.4755,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;3.4735,.0022,0;3.4738,-1.0059,0;5.4651,-2.8491,0;7.6222,-2.1812,0;3.4675,2.7522,0;6.9387,-.3016,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5665,.2903,0;5.2158,-1.0053,0;.8676,-2.5034,0;2.6085,-.5046,0;8.2652,-1.4153,0;3.4697,1.7522,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;4.0206,-1.8897,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;8.0051,-2.5027,0;7.2393,-1.8597,0;7.3007,-2.5641,0;2.9675,2.7511,0;3.9675,2.7533,0;3.4664,3.2522,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;2.6092,-.0046,0;
Duplicates	ChEBI182327_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182327_s0.sdf