CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184288_s0 (99030)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey OVBXXWTXTXYHRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.8219

PSA 106.2

MR 124.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.05976

PM7_Total_Energy_ev -5719.84791

PM7_Electronic_Energy_ev -54531.88611

PM7_Dipole_Debye 7.62051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 436.89

PM7_COSMO_Volue_cubic_ang 555.34

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.0258303668396285

OPENEYE_Name [(2~{S},4~{a}~{R},5~{S},6~{R},8~{a}~{R})-6,8~{a}-dihydroxy-1,1,4~{a},6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]decalin-2-yl] acetate

SMILES c1cc(cc2c1ccc(=O)o2)OCC3C4(CCC(C(C4(CCC3(C)O)O)(C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@](C1(C)C)(O)CC[C@@]([C@@H]2COc1ccc2c(c1)oc(=O)cc2)(C)O)C

InChI 1/C26H34O7/c1-16(27)32-21-10-11-24(4)20(25(5,29)12-13-26(24,30)23(21,2)3)15-31-18-8-6-17-7-9-22(28)33-19(17)14-18/h6-9,14,20-21,29-30H,10-13,15H2,1-5H3

InChI_3D 1S/C26H34O7/c1-16(27)32-21-10-11-24(4)20(25(5,29)12-13-26(24,30)23(21,2)3)15-31-18-8-6-17-7-9-22(28)33-19(17)14-18/h6-9,14,20-21,29-30H,10-13,15H2,1-5H3/t20-,21+,24-,25-,26+/m1/s1

AuxInfo 1/0/N:21,23,24,22,25,1,7,2,8,11,12,14,13,3,26,10,4,6,5,15,16,9,19,17,20,18,28,27,31,30,32,33,29/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;;s11;;s13;;s11;s12s15;s13s17;s16s18;s14s15;s10;s17;s19;s19;s20;s15;d9;d10;s5s9;s18;s20;s6s26;s10s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3249,5.3566,0;-3.2901,2.7707,0;-2.9415,1.8275,0;-5.2259,.4693,0;-4.8844,-.4758,0;-3.245,.121,0;-4.2804,2.9461,0;-3.5929,1.0615,0;-4.5834,1.2357,0;-4.922,2.1784,0;-3.8939,-.6499,0;-3.983,6.2964,0;-3.9321,2.0022,0;-6.4394,1.3067,0;-6.0467,3.5191,0;-2.3791,-1.5263,0;-1.732,1.0005,0;4.3446,1.5014,0;-5.3097,5.1829,0;2.6052,1.5109,0;-4.241,.2961,0;-4.4928,-2.2943,0;-.8675,1.5031,0;-3.6821,4.5907,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2907,3.2707,0;-2.798,2.859,0;-2.5088,2.078,0;-2.6212,1.4436,0;-5.6592,.2199,0;-5.5471,.8525,0;-4.8846,-.9758,0;-5.3769,-.5619,0;-2.9233,-.2618,0;-4.7137,3.1957,0;-4.4529,6.4673,0;-3.5132,6.1254,0;-3.8121,6.7662,0;-4.4024,1.8327,0;-3.4617,2.1718,0;-4.1016,2.4726,0;-6.6885,1.7403,0;-6.1904,.8731,0;-6.873,1.0577,0;-6.4298,3.1977,0;-5.6637,3.8404,0;-6.3681,3.9021,0;-2.1287,-1.0935,0;-2.6295,-1.9591,0;-1.9463,-1.7767,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7485,.2095,0;-4.1715,-2.6774,0;

Duplicates ChEBI184288_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	OVBXXWTXTXYHRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.8219
PSA	106.2
MR	124.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.05976
PM7_Total_Energy_ev	-5719.84791
PM7_Electronic_Energy_ev	-54531.88611
PM7_Dipole_Debye	7.62051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	436.89
PM7_COSMO_Volue_cubic_ang	555.34
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.0258303668396285
OPENEYE_Name	[(2~{S},4~{a}~{R},5~{S},6~{R},8~{a}~{R})-6,8~{a}-dihydroxy-1,1,4~{a},6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]decalin-2-yl] acetate
SMILES	c1cc(cc2c1ccc(=O)o2)OCC3C4(CCC(C(C4(CCC3(C)O)O)(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@](C1(C)C)(O)CC[C@@]([C@@H]2COc1ccc2c(c1)oc(=O)cc2)(C)O)C
InChI	1/C26H34O7/c1-16(27)32-21-10-11-24(4)20(25(5,29)12-13-26(24,30)23(21,2)3)15-31-18-8-6-17-7-9-22(28)33-19(17)14-18/h6-9,14,20-21,29-30H,10-13,15H2,1-5H3
InChI_3D	1S/C26H34O7/c1-16(27)32-21-10-11-24(4)20(25(5,29)12-13-26(24,30)23(21,2)3)15-31-18-8-6-17-7-9-22(28)33-19(17)14-18/h6-9,14,20-21,29-30H,10-13,15H2,1-5H3/t20-,21+,24-,25-,26+/m1/s1
AuxInfo	1/0/N:21,23,24,22,25,1,7,2,8,11,12,14,13,3,26,10,4,6,5,15,16,9,19,17,20,18,28,27,31,30,32,33,29/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;;s11;;s13;;s11;s12s15;s13s17;s16s18;s14s15;s10;s17;s19;s19;s20;s15;d9;d10;s5s9;s18;s20;s6s26;s10s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.3249,5.3566,0;-3.2901,2.7707,0;-2.9415,1.8275,0;-5.2259,.4693,0;-4.8844,-.4758,0;-3.245,.121,0;-4.2804,2.9461,0;-3.5929,1.0615,0;-4.5834,1.2357,0;-4.922,2.1784,0;-3.8939,-.6499,0;-3.983,6.2964,0;-3.9321,2.0022,0;-6.4394,1.3067,0;-6.0467,3.5191,0;-2.3791,-1.5263,0;-1.732,1.0005,0;4.3446,1.5014,0;-5.3097,5.1829,0;2.6052,1.5109,0;-4.241,.2961,0;-4.4928,-2.2943,0;-.8675,1.5031,0;-3.6821,4.5907,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2907,3.2707,0;-2.798,2.859,0;-2.5088,2.078,0;-2.6212,1.4436,0;-5.6592,.2199,0;-5.5471,.8525,0;-4.8846,-.9758,0;-5.3769,-.5619,0;-2.9233,-.2618,0;-4.7137,3.1957,0;-4.4529,6.4673,0;-3.5132,6.1254,0;-3.8121,6.7662,0;-4.4024,1.8327,0;-3.4617,2.1718,0;-4.1016,2.4726,0;-6.6885,1.7403,0;-6.1904,.8731,0;-6.873,1.0577,0;-6.4298,3.1977,0;-5.6637,3.8404,0;-6.3681,3.9021,0;-2.1287,-1.0935,0;-2.6295,-1.9591,0;-1.9463,-1.7767,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7485,.2095,0;-4.1715,-2.6774,0;
Duplicates	ChEBI184288_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184288_s0.sdf