CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10324 (4705)

Formula C₂₁H₂₀O₈

MW 400.38

InChIKey JGGWNGRBXJWAOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.3209

PSA 103.68

MR 100.239

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.33655

PM7_Total_Energy_ev -5209.62692

PM7_Electronic_Energy_ev -43105.46462

PM7_Dipole_Debye 5.62032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 361.74

PM7_COSMO_Volue_cubic_ang 432.85

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.4608256167100535

OPENEYE_Name (5~{a}~{R},8~{a}~{R},9~{R})-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

SMILES c1c2c(c(c3c1OCO3)O)CC4COC(=O)C4C2c5cc(c(c(c5)OC)O)OC

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O

InChI 1/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3

InChI_3D 1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1

AuxInfo 1/0/N:20,21,14,2,3,1,15,16,5,19,4,6,9,10,7,17,18,11,12,8,13,26,27,22,28,29,25,23,24/E:(1,2)(4,5)(13,14)(25,26)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;;d13;s7s16;s8s16;s13s15;s11;s12;s9s20;s10s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:-2.4289,-.9912,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-3.2957,-.4858,0;-3.0364,-2.3252,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-2.4204,1.0264,0;-1.7434,-3.8646,0;-5.9975,-.7992,0;-4.162,1.0324,0;-5.9974,.8422,0;;-4.162,-.9852,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.6958,-6.4444,0;.224,-3.5046,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-2.4175,2.0264,0;-1.1002,-4.6303,0;-3.3367,-5.6768,0;-.4215,-2.7408,0;-2.4312,-1.4912,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-4.4829,1.4158,0;-3.8393,1.4143,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.6,-.2352,0;-5.4372,.2347,0;-2.312,-6.124,0;-3.0796,-6.7649,0;-2.3754,-6.8282,0;.6059,-3.1819,0;-.1579,-3.8274,0;.5467,-3.8866,0;-2.8498,2.2776,0;-1.271,-5.1002,0;

Duplicates ChEBI10324;ChEBI182204_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.sdf

Formula	C₂₁H₂₀O₈
MW	400.38
InChIKey	JGGWNGRBXJWAOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.3209
PSA	103.68
MR	100.239
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.33655
PM7_Total_Energy_ev	-5209.62692
PM7_Electronic_Energy_ev	-43105.46462
PM7_Dipole_Debye	5.62032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	361.74
PM7_COSMO_Volue_cubic_ang	432.85
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.4608256167100535
OPENEYE_Name	(5~{a}~{R},8~{a}~{R},9~{R})-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES	c1c2c(c(c3c1OCO3)O)CC4COC(=O)C4C2c5cc(c(c(c5)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
InChI	1/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3
InChI_3D	1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
AuxInfo	1/0/N:20,21,14,2,3,1,15,16,5,19,4,6,9,10,7,17,18,11,12,8,13,26,27,22,28,29,25,23,24/E:(1,2)(4,5)(13,14)(25,26)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;;d13;s7s16;s8s16;s13s15;s11;s12;s9s20;s10s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:-2.4289,-.9912,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-3.2957,-.4858,0;-3.0364,-2.3252,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-2.4204,1.0264,0;-1.7434,-3.8646,0;-5.9975,-.7992,0;-4.162,1.0324,0;-5.9974,.8422,0;;-4.162,-.9852,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.6958,-6.4444,0;.224,-3.5046,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-2.4175,2.0264,0;-1.1002,-4.6303,0;-3.3367,-5.6768,0;-.4215,-2.7408,0;-2.4312,-1.4912,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-4.4829,1.4158,0;-3.8393,1.4143,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.6,-.2352,0;-5.4372,.2347,0;-2.312,-6.124,0;-3.0796,-6.7649,0;-2.3754,-6.8282,0;.6059,-3.1819,0;-.1579,-3.8274,0;.5467,-3.8866,0;-2.8498,2.2776,0;-1.271,-5.1002,0;
Duplicates	ChEBI10324;ChEBI182204_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10324.sdf