CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193027 (106489)

Formula C₂₈H₃₈O₇

MW 486.6

InChIKey HLZVPWRVYKJCMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.4678

PSA 116.59

MR 128.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.63304

PM7_Total_Energy_ev -6018.44556

PM7_Electronic_Energy_ev -60198.01837

PM7_Dipole_Debye 3.01592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 450.87

PM7_COSMO_Volue_cubic_ang 585.87

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.439

PM7_Global_Hardness_ev 4.7195

PM7_Global_Softness_ev 0.2118868524208073

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -1.179875

PM7_Electrophilicity_ev 2.846559195889395

OPENEYE_Name (1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-6,15-dihydroxy-15-[(1~{R})-1-[(2~{R})-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

SMILES C1=CC(C23C(O2)CC4C(C3(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)CO)C)C)O)C)O

Canonical_SMILES OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C

InChI 1/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3

InChI_3D 1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:23,26,25,24,1,2,8,9,10,11,7,12,27,4,28,16,3,15,14,18,5,13,17,6,20,19,22,21,35,29,33,30,34,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s8;s9;s12s14s15;s12;s7;s5s14;s10s15;s13s17s19;s11s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s17s21;s13;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;/rC:4.572,7.9286,0;5.5698,7.9944,0;-.8675,.4975,0;;4.1301,7.0316,0;-.8675,1.5027,0;.8675,.4975,0;3.2463,5.2374,0;4.7291,2.6463,0;2.8044,4.3404,0;3.9606,2.0065,0;5.7979,4.5379,0;6.1258,7.1632,0;4.2441,5.3033,0;4.3582,3.575,0;4.8001,4.472,0;6.2398,5.4349,0;.8675,1.5027,0;4.686,6.2003,0;3.3603,3.5091,0;5.6839,6.2662,0;3.1146,2.5398,0;0,-1,0;5.1279,7.0974,0;3.8022,4.4062,0;.5342,3.4905,0;-1.7328,-.0038,0;1.4725,3.1448,0;3.1323,6.9657,0;-1.735,2.0001,0;0,2.0104,0;6.6817,6.332,0;6.8478,7.855,0;2.3413,.9699,0;-2.5981,-.505,0;4.2941,8.3442,0;5.7908,8.443,0;1.36,.5838,0;1.0376,.0273,0;3.3005,5.7345,0;2.7662,5.3771,0;5.0071,2.2307,0;5.1715,2.8793,0;2.4011,4.6358,0;2.4434,3.9945,0;3.6512,1.6138,0;4.3189,1.6578,0;5.7437,4.0408,0;6.278,4.3982,0;6.5291,6.8677,0;3.9662,5.7189,0;4.8578,3.5555,0;5.021,4.9206,0;6.6883,5.214,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.5765,6.8764,0;4.6794,7.3183,0;5.3489,7.5459,0;4.2508,4.1852,0;3.3537,4.6271,0;4.0232,4.8547,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;7.3279,7.7153,0;2.6192,.5543,0;-2.5974,-1.005,0;

Duplicates ChEBI193027

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.sdf

Formula	C₂₈H₃₈O₇
MW	486.6
InChIKey	HLZVPWRVYKJCMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.4678
PSA	116.59
MR	128.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.63304
PM7_Total_Energy_ev	-6018.44556
PM7_Electronic_Energy_ev	-60198.01837
PM7_Dipole_Debye	3.01592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	450.87
PM7_COSMO_Volue_cubic_ang	585.87
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.439
PM7_Global_Hardness_ev	4.7195
PM7_Global_Softness_ev	0.2118868524208073
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-1.179875
PM7_Electrophilicity_ev	2.846559195889395
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-6,15-dihydroxy-15-[(1~{R})-1-[(2~{R})-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
SMILES	C1=CC(C23C(O2)CC4C(C3(C1=O)C)CCC5(C4CCC5(C(C6CC(=C(C(=O)O6)CO)C)C)O)C)O
Canonical_SMILES	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C
InChI	1/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3
InChI_3D	1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:23,26,25,24,1,2,8,9,10,11,7,12,27,4,28,16,3,15,14,18,5,13,17,6,20,19,22,21,35,29,33,30,34,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s8;s9;s12s14s15;s12;s7;s5s14;s10s15;s13s17s19;s11s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s17s21;s13;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;/rC:4.572,7.9286,0;5.5698,7.9944,0;-.8675,.4975,0;;4.1301,7.0316,0;-.8675,1.5027,0;.8675,.4975,0;3.2463,5.2374,0;4.7291,2.6463,0;2.8044,4.3404,0;3.9606,2.0065,0;5.7979,4.5379,0;6.1258,7.1632,0;4.2441,5.3033,0;4.3582,3.575,0;4.8001,4.472,0;6.2398,5.4349,0;.8675,1.5027,0;4.686,6.2003,0;3.3603,3.5091,0;5.6839,6.2662,0;3.1146,2.5398,0;0,-1,0;5.1279,7.0974,0;3.8022,4.4062,0;.5342,3.4905,0;-1.7328,-.0038,0;1.4725,3.1448,0;3.1323,6.9657,0;-1.735,2.0001,0;0,2.0104,0;6.6817,6.332,0;6.8478,7.855,0;2.3413,.9699,0;-2.5981,-.505,0;4.2941,8.3442,0;5.7908,8.443,0;1.36,.5838,0;1.0376,.0273,0;3.3005,5.7345,0;2.7662,5.3771,0;5.0071,2.2307,0;5.1715,2.8793,0;2.4011,4.6358,0;2.4434,3.9945,0;3.6512,1.6138,0;4.3189,1.6578,0;5.7437,4.0408,0;6.278,4.3982,0;6.5291,6.8677,0;3.9662,5.7189,0;4.8578,3.5555,0;5.021,4.9206,0;6.6883,5.214,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.5765,6.8764,0;4.6794,7.3183,0;5.3489,7.5459,0;4.2508,4.1852,0;3.3537,4.6271,0;4.0232,4.8547,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;7.3279,7.7153,0;2.6192,.5543,0;-2.5974,-1.005,0;
Duplicates	ChEBI193027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193027.sdf