CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4321 (1696)

Formula C₂₇H₃₀O₈

MW 482.53

InChIKey LGEROVMQYFTBDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.3329

PSA 117.98

MR 121.976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.07501

PM7_Total_Energy_ev -6081.1515

PM7_Electronic_Energy_ev -62532.72251

PM7_Dipole_Debye 2.41984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 422.51

PM7_COSMO_Volue_cubic_ang 546.15

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.9744493298912444

OPENEYE_Name (1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

SMILES c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(CC4(O3)C(=C)C)C)C)O)O)CO

Canonical_SMILES OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1

InChI 1/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3

InChI_3D 1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1

AuxInfo 1/0/N:10,25,24,26,1,2,3,4,5,7,12,27,11,8,15,6,13,14,9,16,17,18,21,23,20,22,19,35,28,33,34,30,29,31,32/E:(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;d10;;s7;;s12;s14;s14;;s6;s9s13s18;s11s12s16;s13s14s15;s17s18;s8;s11;s15;s23;d9;s16s19;s17s23;s19s21;s19s22;s18;s20;s27;s1;s2;s3;s4;s5;s7;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;1.7067,1.6891,0;2.2945,2.4981,0;2.5827,4.0968,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;3.289,2.3936,0;4.4233,3.838,0;.5424,9.2146,0;3.9317,9.0945,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;1.2094,1.7414,0;1.91,1.2323,0;3.0525,3.9258,0;2.4958,3.6044,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;.7888,5.3673,0;.5927,6.2706,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;3.3412,2.8908,0;3.2367,1.8963,0;3.7862,2.3413,0;4.7446,4.221,0;4.1019,3.4549,0;4.8063,3.5166,0;.0769,9.032,0;1.0078,9.3973,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;

Duplicates ChEBI4321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.sdf

Formula	C₂₇H₃₀O₈
MW	482.53
InChIKey	LGEROVMQYFTBDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.3329
PSA	117.98
MR	121.976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.07501
PM7_Total_Energy_ev	-6081.1515
PM7_Electronic_Energy_ev	-62532.72251
PM7_Dipole_Debye	2.41984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	422.51
PM7_COSMO_Volue_cubic_ang	546.15
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.9744493298912444
OPENEYE_Name	(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one
SMILES	c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(CC4(O3)C(=C)C)C)C)O)O)CO
Canonical_SMILES	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1
InChI	1/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3
InChI_3D	1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
AuxInfo	1/0/N:10,25,24,26,1,2,3,4,5,7,12,27,11,8,15,6,13,14,9,16,17,18,21,23,20,22,19,35,28,33,34,30,29,31,32/E:(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;d10;;s7;;s12;s14;s14;;s6;s9s13s18;s11s12s16;s13s14s15;s17s18;s8;s11;s15;s23;d9;s16s19;s17s23;s19s21;s19s22;s18;s20;s27;s1;s2;s3;s4;s5;s7;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;1.7067,1.6891,0;2.2945,2.4981,0;2.5827,4.0968,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;3.289,2.3936,0;4.4233,3.838,0;.5424,9.2146,0;3.9317,9.0945,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;1.2094,1.7414,0;1.91,1.2323,0;3.0525,3.9258,0;2.4958,3.6044,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;.7888,5.3673,0;.5927,6.2706,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;3.3412,2.8908,0;3.2367,1.8963,0;3.7862,2.3413,0;4.7446,4.221,0;4.1019,3.4549,0;4.8063,3.5166,0;.0769,9.032,0;1.0078,9.3973,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;
Duplicates	ChEBI4321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4321.sdf