CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10041 (4613)

Formula C₂₈H₃₈O₆

MW 470.6

InChIKey SASUFNRGCZMRFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.4954

PSA 96.36

MR 127.528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.02896

PM7_Total_Energy_ev -5723.4017

PM7_Electronic_Energy_ev -57318.53286

PM7_Dipole_Debye 6.81215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 442.76

PM7_COSMO_Volue_cubic_ang 572.1

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 2.959136094674556

OPENEYE_Name (1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-15-[(1~{R})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-6-hydroxy-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(C4CCC5C(C6CC(=C(C(=O)O6)C)C)(C)O)C)O

Canonical_SMILES CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[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)(O)C

InChI 1/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3

InChI_3D 1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:24,23,26,25,27,8,10,1,2,9,11,7,12,4,3,16,15,14,17,5,13,19,18,6,21,20,28,22,29,33,30,34,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s9;s8;s12s14s15;s10;s12;s7;s5s14;s11s15s17;s13s18s20;s3;s4;s20;s21;;s17s19s27;d5;d6;s6s19;s18s22;s13;s28;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.8675,.4975,0;-1.3291,4.8783,0;1.4804,5.888,0;-1.1593,3.8929,0;1.2346,4.9187,0;-.9152,7.0112,0;.5387,9.2217,0;.7638,6.5855,0;-.4443,5.3443,0;-.1986,6.3137,0;-.1696,3.7498,0;-.6694,7.9805,0;.8675,1.5027,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2523,0;-1.7328,-.0038,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-.4237,8.9498,0;.438,10.2166,0;1.8182,4.0831,0;2.6988,8.932,0;1.6239,9.9782,0;1.36,.5838,0;1.0376,.0273,0;-1.8103,4.7424,0;-1.5146,5.3427,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.1787,3.3932,0;-1.6582,3.8599,0;1.7333,4.8819,0;1.285,4.4212,0;-1.1964,6.5977,0;-1.3711,7.2163,0;.04,9.2585,0;1.245,6.7215,0;-.8371,5.6537,0;-.0757,6.7983,0;-.2925,3.2651,0;-1.1541,8.1034,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7706,8.6471,0;1.7399,8.4013,0;1.3781,9.0089,0;1.0027,5.4933,0;.0334,5.7391,0;.6409,6.1009,0;2.5837,3.2683,0;2.88,2.6262,0;2.238,2.3299,0;-.0179,10.4218,0;2.311,4.168,0;

Duplicates ChEBI10041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.sdf

Formula	C₂₈H₃₈O₆
MW	470.6
InChIKey	SASUFNRGCZMRFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.4954
PSA	96.36
MR	127.528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.02896
PM7_Total_Energy_ev	-5723.4017
PM7_Electronic_Energy_ev	-57318.53286
PM7_Dipole_Debye	6.81215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	442.76
PM7_COSMO_Volue_cubic_ang	572.1
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	2.959136094674556
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{R},9~{R},11~{S},12~{S},15~{S},16~{S})-15-[(1~{R})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-6-hydroxy-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(C4CCC5C(C6CC(=C(C(=O)O6)C)C)(C)O)C)O
Canonical_SMILES	CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[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)(O)C
InChI	1/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3
InChI_3D	1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:24,23,26,25,27,8,10,1,2,9,11,7,12,4,3,16,15,14,17,5,13,19,18,6,21,20,28,22,29,33,30,34,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s4;;;s8;s9;;s2;s9;s8;s12s14s15;s10;s12;s7;s5s14;s11s15s17;s13s18s20;s3;s4;s20;s21;;s17s19s27;d5;d6;s6s19;s18s22;s13;s28;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.8675,.4975,0;-1.3291,4.8783,0;1.4804,5.888,0;-1.1593,3.8929,0;1.2346,4.9187,0;-.9152,7.0112,0;.5387,9.2217,0;.7638,6.5855,0;-.4443,5.3443,0;-.1986,6.3137,0;-.1696,3.7498,0;-.6694,7.9805,0;.8675,1.5027,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2523,0;-1.7328,-.0038,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-.4237,8.9498,0;.438,10.2166,0;1.8182,4.0831,0;2.6988,8.932,0;1.6239,9.9782,0;1.36,.5838,0;1.0376,.0273,0;-1.8103,4.7424,0;-1.5146,5.3427,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.1787,3.3932,0;-1.6582,3.8599,0;1.7333,4.8819,0;1.285,4.4212,0;-1.1964,6.5977,0;-1.3711,7.2163,0;.04,9.2585,0;1.245,6.7215,0;-.8371,5.6537,0;-.0757,6.7983,0;-.2925,3.2651,0;-1.1541,8.1034,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7706,8.6471,0;1.7399,8.4013,0;1.3781,9.0089,0;1.0027,5.4933,0;.0334,5.7391,0;.6409,6.1009,0;2.5837,3.2683,0;2.88,2.6262,0;2.238,2.3299,0;-.0179,10.4218,0;2.311,4.168,0;
Duplicates	ChEBI10041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10041.sdf