CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190031_s0 (104127)

Formula C₂₄H₃₀O₉

MW 462.5

InChIKey HMNKPIJMXBZMJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.7017

PSA 135.8

MR 111.988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.85806

PM7_Total_Energy_ev -6006.40339

PM7_Electronic_Energy_ev -57379.72352

PM7_Dipole_Debye 9.82948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 404.82

PM7_COSMO_Volue_cubic_ang 530.29

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.380256744651702

OPENEYE_Name methyl (3~{R})-3-[(1~{S},2~{S},3~{R},6~{S},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoate

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(C(=O)CC4(C)C(CC(=O)OC)O)O)C)C

Canonical_SMILES COC(=O)C[C@H]([C@@]1(C)CC(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)O

InChI 1/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3

InChI_3D 1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15-,17+,18+,19-,21+,22+,23+,24+/m1/s1

AuxInfo 1/0/N:21,19,20,22,9,1,10,2,23,8,3,4,5,14,24,7,12,11,13,6,18,15,16,17,25,32,27,31,26,33,28,29,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s4;s5;s6;s9;s10s11;s12s14;s13s15s16;s8s14;s15;s16;s18;;s7;s18s23;d5;d6;d7;s2s3;s6s11;s13s17;s12;s24;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3716,-5.0926,0;1.0581,-2.8518,0;6.8713,-.2338,0;5.2709,-4.6553,0;4.5845,-2.1001,0;3.7561,-1.5399,0;2.0284,-1.417,0;3.5432,-4.5324,0;1.8865,-3.412,0;4.5135,-3.0976,0;2.8568,-1.9772,0;3.6142,-3.5349,0;2.7858,-2.9747,0;5.3419,-3.6578,0;1.9575,-2.4145,0;3.6851,-2.5374,0;7.0394,-4.0832,0;8.2737,.7825,0;6.4634,-1.1469,0;6.0556,-2.0599,0;4.3006,-6.09,0;.1588,-3.2891,0;6.2844,.5759,0;.5008,1.5426,0;1.1291,-1.8543,0;2.7149,-3.9722,0;3.1354,-5.4454,0;6.9686,-2.4678,0;7.8659,-.1305,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.4081,-5.1361,0;5.7682,-4.6036,0;5.0695,-2.2217,0;4.7884,-1.6436,0;4.1039,-1.1807,0;3.4627,-1.1351,0;2.3762,-1.0578,0;3.0582,-4.4108,0;1.6064,-3.8262,0;4.478,-3.5963,0;2.1761,-2.8642,0;1.7388,-1.9648,0;1.5078,-2.6331,0;3.1864,-2.5019,0;4.1839,-2.5729,0;3.7206,-2.0387,0;6.9178,-4.5682,0;7.1609,-3.5982,0;7.5244,-4.2048,0;8.7303,.5786,0;7.8172,.9865,0;8.4777,1.2391,0;6.0069,-.943,0;6.9199,-1.3508,0;5.5991,-1.856,0;2.6381,-5.4971,0;7.3735,-2.1744,0;

Duplicates ChEBI190031_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.sdf

Formula	C₂₄H₃₀O₉
MW	462.5
InChIKey	HMNKPIJMXBZMJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.7017
PSA	135.8
MR	111.988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.85806
PM7_Total_Energy_ev	-6006.40339
PM7_Electronic_Energy_ev	-57379.72352
PM7_Dipole_Debye	9.82948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	404.82
PM7_COSMO_Volue_cubic_ang	530.29
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.380256744651702
OPENEYE_Name	methyl (3~{R})-3-[(1~{S},2~{S},3~{R},6~{S},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]-3-hydroxy-propanoate
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(C(=O)CC4(C)C(CC(=O)OC)O)O)C)C
Canonical_SMILES	COC(=O)C[C@H]([C@@]1(C)CC(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)O
InChI	1/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3
InChI_3D	1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15-,17+,18+,19-,21+,22+,23+,24+/m1/s1
AuxInfo	1/0/N:21,19,20,22,9,1,10,2,23,8,3,4,5,14,24,7,12,11,13,6,18,15,16,17,25,32,27,31,26,33,28,29,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s4;s5;s6;s9;s10s11;s12s14;s13s15s16;s8s14;s15;s16;s18;;s7;s18s23;d5;d6;d7;s2s3;s6s11;s13s17;s12;s24;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3716,-5.0926,0;1.0581,-2.8518,0;6.8713,-.2338,0;5.2709,-4.6553,0;4.5845,-2.1001,0;3.7561,-1.5399,0;2.0284,-1.417,0;3.5432,-4.5324,0;1.8865,-3.412,0;4.5135,-3.0976,0;2.8568,-1.9772,0;3.6142,-3.5349,0;2.7858,-2.9747,0;5.3419,-3.6578,0;1.9575,-2.4145,0;3.6851,-2.5374,0;7.0394,-4.0832,0;8.2737,.7825,0;6.4634,-1.1469,0;6.0556,-2.0599,0;4.3006,-6.09,0;.1588,-3.2891,0;6.2844,.5759,0;.5008,1.5426,0;1.1291,-1.8543,0;2.7149,-3.9722,0;3.1354,-5.4454,0;6.9686,-2.4678,0;7.8659,-.1305,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.4081,-5.1361,0;5.7682,-4.6036,0;5.0695,-2.2217,0;4.7884,-1.6436,0;4.1039,-1.1807,0;3.4627,-1.1351,0;2.3762,-1.0578,0;3.0582,-4.4108,0;1.6064,-3.8262,0;4.478,-3.5963,0;2.1761,-2.8642,0;1.7388,-1.9648,0;1.5078,-2.6331,0;3.1864,-2.5019,0;4.1839,-2.5729,0;3.7206,-2.0387,0;6.9178,-4.5682,0;7.1609,-3.5982,0;7.5244,-4.2048,0;8.7303,.5786,0;7.8172,.9865,0;8.4777,1.2391,0;6.0069,-.943,0;6.9199,-1.3508,0;5.5991,-1.856,0;2.6381,-5.4971,0;7.3735,-2.1744,0;
Duplicates	ChEBI190031_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190031_s0.sdf