CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4429 (1750)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey ZGLXUQQMLLIKAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9183

PSA 72.45

MR 102.685

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.10315

PM7_Total_Energy_ev -5063.88126

PM7_Electronic_Energy_ev -42811.11897

PM7_Dipole_Debye 5.47956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 372.84

PM7_COSMO_Volue_cubic_ang 447.03

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.4471447368421053

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

SMILES c1c2c(cc3c1OCO3)C(C4C(=O)OCC4C2)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI 1/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3

InChI_3D 1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1

AuxInfo 1/0/N:20,21,22,14,1,3,4,2,15,16,5,7,19,6,8,9,10,11,17,18,12,13,23,27,28,29,26,24,25/E:(1,2)(6,7)(17,18)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;s5;;;s6s7;s13s17;s14s15s18;;;;d13;s8s16;s9s16;s13s15;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5845,4.0835,0;-6.9149,2.9699,0;-6.5755,3.916,0;-5.9974,.8422,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.253,5.1913,0;-8.5435,3.5595,0;-6.8742,5.6222,0;-6.3063,1.7933,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2385,5.0218,0;-7.8994,2.7946,0;-7.2174,4.6829,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4466,3.3982,0;-6.4407,1.7292,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-4.1682,4.6985,0;-4.3377,5.684,0;-3.7602,5.276,0;-8.1611,3.8816,0;-8.926,3.2375,0;-8.8656,3.942,0;-6.4046,5.4506,0;-7.3438,5.7937,0;-6.7026,6.0918,0;

Duplicates ChEBI4429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	ZGLXUQQMLLIKAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9183
PSA	72.45
MR	102.685
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.10315
PM7_Total_Energy_ev	-5063.88126
PM7_Electronic_Energy_ev	-42811.11897
PM7_Dipole_Debye	5.47956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	372.84
PM7_COSMO_Volue_cubic_ang	447.03
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.4471447368421053
OPENEYE_Name	(5~{R},5~{a}~{R},8~{a}~{R})-5-(3,4,5-trimethoxyphenyl)-5~{a},8,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one
SMILES	c1c2c(cc3c1OCO3)C(C4C(=O)OCC4C2)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
InChI	1/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3
InChI_3D	1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
AuxInfo	1/0/N:20,21,22,14,1,3,4,2,15,16,5,7,19,6,8,9,10,11,17,18,12,13,23,27,28,29,26,24,25/E:(1,2)(6,7)(17,18)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;s5;;;s6s7;s13s17;s14s15s18;;;;d13;s8s16;s9s16;s13s15;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5845,4.0835,0;-6.9149,2.9699,0;-6.5755,3.916,0;-5.9974,.8422,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.253,5.1913,0;-8.5435,3.5595,0;-6.8742,5.6222,0;-6.3063,1.7933,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2385,5.0218,0;-7.8994,2.7946,0;-7.2174,4.6829,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4466,3.3982,0;-6.4407,1.7292,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-4.1682,4.6985,0;-4.3377,5.684,0;-3.7602,5.276,0;-8.1611,3.8816,0;-8.926,3.2375,0;-8.8656,3.942,0;-6.4046,5.4506,0;-7.3438,5.7937,0;-6.7026,6.0918,0;
Duplicates	ChEBI4429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4429.sdf