CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182230 (97441)

Formula C₂₂H₃₂O₇

MW 408.49

InChIKey QIEPESYLHXEYLK-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 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.1511

PSA 94.59

MR 104.358

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.25733

PM7_Total_Energy_ev -5200.76011

PM7_Electronic_Energy_ev -48958.19259

PM7_Dipole_Debye 2.0547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 388.03

PM7_COSMO_Volue_cubic_ang 503.43

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.134

PM7_Global_Hardness_ev 5.067

PM7_Global_Softness_ev 0.19735543714229328

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.26675

PM7_Electrophilicity_ev 2.1760820998618513

OPENEYE_Name [(1~{R},2~{R},4~{S},7~{R},9~{R},10~{R},12~{S})-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

SMILES C1=C(C(CC2(C1OC3C(CC2(C34CO4)C)O)COC(=O)C)OC(=O)CC(C)C)C

Canonical_SMILES CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3)C

InChI 1/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3

InChI_3D 1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17-,19-,20-,21-,22+/m1/s1

AuxInfo 1/0/N:18,19,15,16,17,20,1,6,5,21,7,22,2,3,11,9,8,4,10,13,12,14,23,27,24,29,25,28,26/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2s5;;s6s10;s5s8;s6s12;s7s10s13;s2;s3;s13;;;s4;s12;s18s19s20;d3;d4;s7s14;s8s10;s11;s4s9;s3s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-.5567,.9686,0;;1.0239,.8637,0;.5546,-2.2935,0;-1.6717,-.9626,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-.5575,-.9657,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.5239,1.7297,0;-4.2181,-1.5203,0;2.7763,-2.0399,0;3.3728,-3.3221,0;1.494,-2.6364,0;-.4761,-.0023,0;2.4334,-2.9793,0;2.0239,.8637,0;-.212,-2.9356,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;.3819,-1.3086,0;.5239,-.0023,0;-.3073,1.402,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-.6452,-1.4579,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.9569,1.9797,0;.0909,1.4797,0;.2739,2.1627,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;3.246,-2.2113,0;2.3066,-1.8685,0;2.9477,-1.5702,0;3.5442,-2.8524,0;3.2014,-3.7918,0;3.8425,-3.4936,0;1.3226,-3.1061,0;1.6655,-2.1667,0;-.4761,.4977,0;-.4761,-.5023,0;2.262,-3.449,0;-2.2586,3.544,0;

Duplicates ChEBI182230

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.sdf

Formula	C₂₂H₃₂O₇
MW	408.49
InChIKey	QIEPESYLHXEYLK-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	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.1511
PSA	94.59
MR	104.358
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.25733
PM7_Total_Energy_ev	-5200.76011
PM7_Electronic_Energy_ev	-48958.19259
PM7_Dipole_Debye	2.0547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	388.03
PM7_COSMO_Volue_cubic_ang	503.43
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.134
PM7_Global_Hardness_ev	5.067
PM7_Global_Softness_ev	0.19735543714229328
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.26675
PM7_Electrophilicity_ev	2.1760820998618513
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{R},9~{R},10~{R},12~{S})-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES	C1=C(C(CC2(C1OC3C(CC2(C34CO4)C)O)COC(=O)C)OC(=O)CC(C)C)C
Canonical_SMILES	CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3)C
InChI	1/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3
InChI_3D	1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17-,19-,20-,21-,22+/m1/s1
AuxInfo	1/0/N:18,19,15,16,17,20,1,6,5,21,7,22,2,3,11,9,8,4,10,13,12,14,23,27,24,29,25,28,26/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2s5;;s6s10;s5s8;s6s12;s7s10s13;s2;s3;s13;;;s4;s12;s18s19s20;d3;d4;s7s14;s8s10;s11;s4s9;s3s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-.5567,.9686,0;;1.0239,.8637,0;.5546,-2.2935,0;-1.6717,-.9626,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-.5575,-.9657,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.5239,1.7297,0;-4.2181,-1.5203,0;2.7763,-2.0399,0;3.3728,-3.3221,0;1.494,-2.6364,0;-.4761,-.0023,0;2.4334,-2.9793,0;2.0239,.8637,0;-.212,-2.9356,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;.3819,-1.3086,0;.5239,-.0023,0;-.3073,1.402,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-.6452,-1.4579,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.9569,1.9797,0;.0909,1.4797,0;.2739,2.1627,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;3.246,-2.2113,0;2.3066,-1.8685,0;2.9477,-1.5702,0;3.5442,-2.8524,0;3.2014,-3.7918,0;3.8425,-3.4936,0;1.3226,-3.1061,0;1.6655,-2.1667,0;-.4761,.4977,0;-.4761,-.5023,0;2.262,-3.449,0;-2.2586,3.544,0;
Duplicates	ChEBI182230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182230.sdf