CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10437 (4735)

Formula C₂₃H₂₄O₈

MW 428.44

InChIKey BFKORKXLSJUYSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.9269

PSA 81.68

MR 109.177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.21449

PM7_Total_Energy_ev -5508.69545

PM7_Electronic_Energy_ev -48333.73565

PM7_Dipole_Debye 6.83388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 397.25

PM7_COSMO_Volue_cubic_ang 477.92

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.3829208860759494

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

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

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC

InChI 1/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3

InChI_3D 1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,2,3,1,15,16,5,19,4,6,9,10,7,17,18,11,12,8,13,24,28,29,30,31,27,25,26/E:(1,2)(6,7)(15,16)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;;;;d13;s7s16;s8s16;s13s15;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-2.4289,-.9912,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-5.2846,-2.3277,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-2.4204,1.0264,0;-6.5743,-3.8699,0;-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;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-3.2799,3.2789,0;-6.8722,-5.5761,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-2.4153,2.7764,0;-7.2158,-4.637,0;-2.4312,-1.4912,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-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;-3.8404,-1.3681,0;-4.6,-.2352,0;-5.4372,.2347,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-3.5312,2.8466,0;-3.0287,3.7112,0;-3.7122,3.5301,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;

Duplicates ChEBI10437

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.sdf

Formula	C₂₃H₂₄O₈
MW	428.44
InChIKey	BFKORKXLSJUYSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.9269
PSA	81.68
MR	109.177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.21449
PM7_Total_Energy_ev	-5508.69545
PM7_Electronic_Energy_ev	-48333.73565
PM7_Dipole_Debye	6.83388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	397.25
PM7_COSMO_Volue_cubic_ang	477.92
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.3829208860759494
OPENEYE_Name	(5~{a}~{R},8~{a}~{R},9~{R})-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES	c1c2c(c(c3c1OCO3)OC)CC4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC
InChI	1/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3
InChI_3D	1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,2,3,1,15,16,5,19,4,6,9,10,7,17,18,11,12,8,13,24,28,29,30,31,27,25,26/E:(1,2)(6,7)(15,16)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;;;;d13;s7s16;s8s16;s13s15;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-2.4289,-.9912,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-5.2846,-2.3277,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-2.4204,1.0264,0;-6.5743,-3.8699,0;-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;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-3.2799,3.2789,0;-6.8722,-5.5761,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-2.4153,2.7764,0;-7.2158,-4.637,0;-2.4312,-1.4912,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-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;-3.8404,-1.3681,0;-4.6,-.2352,0;-5.4372,.2347,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-3.5312,2.8466,0;-3.0287,3.7112,0;-3.7122,3.5301,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;
Duplicates	ChEBI10437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10437.sdf