CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191846 (105589)

Formula C₂₄H₃₂O₆

MW 416.51

InChIKey KIBURFBDQVFUHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.3604

PSA 96.22

MR 113.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.44115

PM7_Total_Energy_ev -5151.40848

PM7_Electronic_Energy_ev -46506.15736

PM7_Dipole_Debye 2.05404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 418.2

PM7_COSMO_Volue_cubic_ang 513.1

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.5221803242282923

OPENEYE_Name [(2~{R},4~{S},4~{a}~{R},7~{a}~{S},7~{b}~{R})-4-hydroxy-3-(hydroxymethyl)-6,6,7~{b}-trimethyl-2,4,4~{a},5,7,7~{a}-hexahydro-1~{H}-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate

SMILES c1c(c(c(cc1OC)O)C(=O)OC2C3=C(C(C4CC(CC4C3(C2)C)(C)C)O)CO)C

Canonical_SMILES COc1cc(C)c(c(c1)O)C(=O)O[C@@H]1C[C@]2(C1=C(CO)[C@H]([C@H]1[C@@H]2CC(C1)(C)C)O)C

InChI 1/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3

InChI_3D 1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3/t14-,16+,18-,21+,24-/m1/s1

AuxInfo 1/0/N:19,21,22,20,23,1,2,11,12,10,24,4,5,15,8,16,6,13,3,7,14,9,18,17,28,26,27,25,29,30/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3;;;;s7s10;s8;s11s14;s12s15;s7s10s16;s11s12;s4;s17;s18;s18;;s8;d9;s6;s14;s24;s5s23;s9s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4729,3.995,0;-4.4729,3.9921,0;-1.735,2.0001,0;-2.108,4.3651,0;-4.7899,6.6743,0;-3.1718,6.679,0;-2.6054,3.4976,0;-4.9755,4.8566,0;-4.478,5.7241,0;-3.4781,5.7271,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-1.7417,6.1036,0;-5.1574,8.5615,0;-2.8154,8.5684,0;1.7313,-1.0038,0;-5.3435,2.474,0;-2.5995,1.4976,0;0,3.0104,0;-5.7396,4.2116,0;-5.8409,1.6065,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,-.5,0;1.3012,1.7514,0;-1.8593,4.7988,0;-1.6743,4.1164,0;-5.246,6.4695,0;-5.0411,7.1065,0;-2.9231,7.1128,0;-2.7145,6.477,0;-2.8542,3.0638,0;-5.3595,5.1769,0;-4.2268,5.2918,0;-3.7731,6.1307,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.0963,6.4561,0;-1.3871,5.7511,0;-1.3892,6.4582,0;-5.528,8.2258,0;-4.7868,8.8971,0;-5.4931,8.9321,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-4.9097,2.2252,0;-5.7772,2.7227,0;-.433,3.2604,0;-6.21,4.3812,0;-5.5896,1.1742,0;

Duplicates ChEBI191846

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.sdf

Formula	C₂₄H₃₂O₆
MW	416.51
InChIKey	KIBURFBDQVFUHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.3604
PSA	96.22
MR	113.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.44115
PM7_Total_Energy_ev	-5151.40848
PM7_Electronic_Energy_ev	-46506.15736
PM7_Dipole_Debye	2.05404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	418.2
PM7_COSMO_Volue_cubic_ang	513.1
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.5221803242282923
OPENEYE_Name	[(2~{R},4~{S},4~{a}~{R},7~{a}~{S},7~{b}~{R})-4-hydroxy-3-(hydroxymethyl)-6,6,7~{b}-trimethyl-2,4,4~{a},5,7,7~{a}-hexahydro-1~{H}-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1OC)O)C(=O)OC2C3=C(C(C4CC(CC4C3(C2)C)(C)C)O)CO)C
Canonical_SMILES	COc1cc(C)c(c(c1)O)C(=O)O[C@@H]1C[C@]2(C1=C(CO)[C@H]([C@H]1[C@@H]2CC(C1)(C)C)O)C
InChI	1/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3
InChI_3D	1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3/t14-,16+,18-,21+,24-/m1/s1
AuxInfo	1/0/N:19,21,22,20,23,1,2,11,12,10,24,4,5,15,8,16,6,13,3,7,14,9,18,17,28,26,27,25,29,30/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s3;;;;s7s10;s8;s11s14;s12s15;s7s10s16;s11s12;s4;s17;s18;s18;;s8;d9;s6;s14;s24;s5s23;s9s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4729,3.995,0;-4.4729,3.9921,0;-1.735,2.0001,0;-2.108,4.3651,0;-4.7899,6.6743,0;-3.1718,6.679,0;-2.6054,3.4976,0;-4.9755,4.8566,0;-4.478,5.7241,0;-3.4781,5.7271,0;-2.9755,4.8625,0;-3.9826,7.2644,0;-1.7328,-.0038,0;-1.7417,6.1036,0;-5.1574,8.5615,0;-2.8154,8.5684,0;1.7313,-1.0038,0;-5.3435,2.474,0;-2.5995,1.4976,0;0,3.0104,0;-5.7396,4.2116,0;-5.8409,1.6065,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,-.5,0;1.3012,1.7514,0;-1.8593,4.7988,0;-1.6743,4.1164,0;-5.246,6.4695,0;-5.0411,7.1065,0;-2.9231,7.1128,0;-2.7145,6.477,0;-2.8542,3.0638,0;-5.3595,5.1769,0;-4.2268,5.2918,0;-3.7731,6.1307,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.0963,6.4561,0;-1.3871,5.7511,0;-1.3892,6.4582,0;-5.528,8.2258,0;-4.7868,8.8971,0;-5.4931,8.9321,0;-3.188,8.9018,0;-2.4429,8.2349,0;-2.482,8.9409,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-4.9097,2.2252,0;-5.7772,2.7227,0;-.433,3.2604,0;-6.21,4.3812,0;-5.5896,1.1742,0;
Duplicates	ChEBI191846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191846.sdf