CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187343 (101772)

Formula C₂₃H₃₂O₆

MW 404.5

InChIKey UOELDQSKHYIUSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9944

PSA 96.97

MR 107.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.47301

PM7_Total_Energy_ev -5029.53919

PM7_Electronic_Energy_ev -48400.49009

PM7_Dipole_Debye 4.76454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 376.82

PM7_COSMO_Volue_cubic_ang 495.6

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 1.798922925213001

OPENEYE_Name [(1~{S},4~{a}~{R},6~{S},6~{a}~{R},7~{S},11~{a}~{S},11~{b}~{S})-7-acetyl-4~{a},6-dihydroxy-4,4,11~{b}-trimethyl-2,3,5,6,6~{a},7,11,11~{a}-octahydro-1~{H}-naphtho[2,1-f]benzofuran-1-yl] acetate

SMILES c1coc2c1C(C3C(C2)C4(C(CCC(C4(CC3O)O)(C)C)OC(=O)C)C)C(=O)C

Canonical_SMILES CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H](C2)O)C(=O)C)O)(C)C

InChI 1/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3

InChI_3D 1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1

AuxInfo 1/0/N:19,20,22,23,21,8,1,9,2,7,10,5,6,3,12,15,4,14,11,13,18,16,17,24,25,27,28,26,29/E:(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;s8;;s3s5;s7;s11s12;s8;s10s13;s12s14;s10s16;s9s17;s5;s6;s16;s18;s18;d5;d6;s2s4;s15;s17;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-6.0942,-2.5329,0;-6.0942,-1.5209,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-4.6022,-4.3756,0;-3.3733,.5681,0;-3.4783,-1.0176,0;-.8784,.4971,0;;-.8538,-2.5294,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-1.7411,-.0116,0;-1.7309,-3.0359,0;-1.734,-1.0116,0;-.8614,-1.5111,0;.0048,-1.0051,0;-5.587,-4.2019,0;-3.0386,1.5104,0;-.8707,-.5069,0;.9887,-.8266,0;.6115,-2.6466,0;-4.2602,-5.3153,0;-4.3567,.3868,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-1.7246,-2.0159,0;-2.7245,-.1929,0;-6.4475,-2.8867,0;-6.5283,-1.2727,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-1.2032,.8772,0;-.5604,.8829,0;.1676,.4711,0;.4929,-.0838,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-3.1556,-3.4179,0;-3.0383,-1.768,0;-3.0396,-2.2808,0;-1.9161,.4568,0;-2.0522,-3.419,0;-5.5002,-3.7095,0;-5.6739,-4.6943,0;-6.0794,-4.1151,0;-3.5097,1.6778,0;-2.8712,1.9816,0;-2.5674,1.3431,0;-.6184,-.9386,0;-.439,-.2546,0;-1.123,-.0753,0;.8995,-.3347,0;1.4807,-.7374,0;1.078,-1.3186,0;.1425,-2.8199,0;1.0805,-2.4732,0;.7849,-3.1155,0;-.7768,-4.8462,0;-1.7218,-2.5159,0;

Duplicates ChEBI187343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.sdf

Formula	C₂₃H₃₂O₆
MW	404.5
InChIKey	UOELDQSKHYIUSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9944
PSA	96.97
MR	107.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.47301
PM7_Total_Energy_ev	-5029.53919
PM7_Electronic_Energy_ev	-48400.49009
PM7_Dipole_Debye	4.76454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	376.82
PM7_COSMO_Volue_cubic_ang	495.6
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	1.798922925213001
OPENEYE_Name	[(1~{S},4~{a}~{R},6~{S},6~{a}~{R},7~{S},11~{a}~{S},11~{b}~{S})-7-acetyl-4~{a},6-dihydroxy-4,4,11~{b}-trimethyl-2,3,5,6,6~{a},7,11,11~{a}-octahydro-1~{H}-naphtho[2,1-f]benzofuran-1-yl] acetate
SMILES	c1coc2c1C(C3C(C2)C4(C(CCC(C4(CC3O)O)(C)C)OC(=O)C)C)C(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H](C2)O)C(=O)C)O)(C)C
InChI	1/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3
InChI_3D	1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
AuxInfo	1/0/N:19,20,22,23,21,8,1,9,2,7,10,5,6,3,12,15,4,14,11,13,18,16,17,24,25,27,28,26,29/E:(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;s8;;s3s5;s7;s11s12;s8;s10s13;s12s14;s10s16;s9s17;s5;s6;s16;s18;s18;d5;d6;s2s4;s15;s17;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-6.0942,-2.5329,0;-6.0942,-1.5209,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-4.6022,-4.3756,0;-3.3733,.5681,0;-3.4783,-1.0176,0;-.8784,.4971,0;;-.8538,-2.5294,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-1.7411,-.0116,0;-1.7309,-3.0359,0;-1.734,-1.0116,0;-.8614,-1.5111,0;.0048,-1.0051,0;-5.587,-4.2019,0;-3.0386,1.5104,0;-.8707,-.5069,0;.9887,-.8266,0;.6115,-2.6466,0;-4.2602,-5.3153,0;-4.3567,.3868,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-1.7246,-2.0159,0;-2.7245,-.1929,0;-6.4475,-2.8867,0;-6.5283,-1.2727,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-1.2032,.8772,0;-.5604,.8829,0;.1676,.4711,0;.4929,-.0838,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-3.1556,-3.4179,0;-3.0383,-1.768,0;-3.0396,-2.2808,0;-1.9161,.4568,0;-2.0522,-3.419,0;-5.5002,-3.7095,0;-5.6739,-4.6943,0;-6.0794,-4.1151,0;-3.5097,1.6778,0;-2.8712,1.9816,0;-2.5674,1.3431,0;-.6184,-.9386,0;-.439,-.2546,0;-1.123,-.0753,0;.8995,-.3347,0;1.4807,-.7374,0;1.078,-1.3186,0;.1425,-2.8199,0;1.0805,-2.4732,0;.7849,-3.1155,0;-.7768,-4.8462,0;-1.7218,-2.5159,0;
Duplicates	ChEBI187343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187343.sdf