CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182544_s0 (97604)

Formula C₂₂H₂₆O₆

MW 386.44

InChIKey BHSDLJXQKBYFNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

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 2.4

logP 2.2449

PSA 93.06

MR 101.33

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.06399

PM7_Total_Energy_ev -4824.52515

PM7_Electronic_Energy_ev -42706.77065

PM7_Dipole_Debye 4.95048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 362.42

PM7_COSMO_Volue_cubic_ang 458.33

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 9.457

PM7_Global_Hardness_ev 4.7285

PM7_Global_Softness_ev 0.2114835571534313

PM7_Chemical_Potential_ev -5.6205

PM7_Electronigativity_ev 5.6205

PM7_Back_Donation_Energy_ev -1.182125

PM7_Electrophilicity_ev 3.340384926509464

OPENEYE_Name [(5~{R},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6-(hydroxymethyl)-6,9~{a}-dimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C=C3C(=O)OCC3(C4(C2C(CCC4)(C)CO)C)O

Canonical_SMILES OC[C@]1(C)CCC[C@]2([C@@H]1[C@H](OC(=O)c1ccccc1)C=C1[C@@]2(O)COC1=O)C

InChI 1/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3

InChI_3D 1S/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3/t16-,17-,20+,21+,22+/m1/s1

AuxInfo 1/0/N:21,20,1,2,3,11,4,5,13,12,7,22,14,6,8,15,16,10,9,19,18,17,27,24,23,26,25,28/E:(4,5)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s6;;s11;s11;;s7;s15;s8s14;s12s16s17;s13s16;s18;s19;s19;d9;d10;s9s14;s17;s22;s10s15;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:5.319,-5.0869,0;5.6643,-4.1483,0;4.3346,-5.2628,0;5.0186,-3.3779,0;3.6889,-4.4924,0;4.0277,-3.5461,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;3.3853,-2.7796,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;2.4004,-2.9527,0;3.817,2.5999,0;3.5161,1.9161,0;-.8982,-2.6057,0;3.7279,-1.8401,0;5.6402,-5.4701,0;6.1569,-4.0625,0;4.164,-5.7328,0;5.1913,-2.9087,0;3.1967,-4.5804,0;3.9079,-.2477,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.6393,-1.5181,0;3.9196,1.6209,0;-.7269,-3.0754,0;

Duplicates ChEBI182544_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.sdf

Formula	C₂₂H₂₆O₆
MW	386.44
InChIKey	BHSDLJXQKBYFNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
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	2.4
logP	2.2449
PSA	93.06
MR	101.33
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.06399
PM7_Total_Energy_ev	-4824.52515
PM7_Electronic_Energy_ev	-42706.77065
PM7_Dipole_Debye	4.95048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	362.42
PM7_COSMO_Volue_cubic_ang	458.33
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	9.457
PM7_Global_Hardness_ev	4.7285
PM7_Global_Softness_ev	0.2114835571534313
PM7_Chemical_Potential_ev	-5.6205
PM7_Electronigativity_ev	5.6205
PM7_Back_Donation_Energy_ev	-1.182125
PM7_Electrophilicity_ev	3.340384926509464
OPENEYE_Name	[(5~{R},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6-(hydroxymethyl)-6,9~{a}-dimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-5-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C=C3C(=O)OCC3(C4(C2C(CCC4)(C)CO)C)O
Canonical_SMILES	OC[C@]1(C)CCC[C@]2([C@@H]1[C@H](OC(=O)c1ccccc1)C=C1[C@@]2(O)COC1=O)C
InChI	1/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3
InChI_3D	1S/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3/t16-,17-,20+,21+,22+/m1/s1
AuxInfo	1/0/N:21,20,1,2,3,11,4,5,13,12,7,22,14,6,8,15,16,10,9,19,18,17,27,24,23,26,25,28/E:(4,5)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s6;;s11;s11;;s7;s15;s8s14;s12s16s17;s13s16;s18;s19;s19;d9;d10;s9s14;s17;s22;s10s15;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:5.319,-5.0869,0;5.6643,-4.1483,0;4.3346,-5.2628,0;5.0186,-3.3779,0;3.6889,-4.4924,0;4.0277,-3.5461,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;3.3853,-2.7796,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;2.4004,-2.9527,0;3.817,2.5999,0;3.5161,1.9161,0;-.8982,-2.6057,0;3.7279,-1.8401,0;5.6402,-5.4701,0;6.1569,-4.0625,0;4.164,-5.7328,0;5.1913,-2.9087,0;3.1967,-4.5804,0;3.9079,-.2477,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.6393,-1.5181,0;3.9196,1.6209,0;-.7269,-3.0754,0;
Duplicates	ChEBI182544_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182544_s0.sdf