CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178534 (94663)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey WDGGOKUICSKRHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.8516

PSA 70.06

MR 129.229

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.82675

PM7_Total_Energy_ev -5242.28306

PM7_Electronic_Energy_ev -54199.84037

PM7_Dipole_Debye 2.53937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 448.58

PM7_COSMO_Volue_cubic_ang 590.36

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.652

PM7_Global_Hardness_ev 5.326

PM7_Global_Softness_ev 0.1877581674802854

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.3315

PM7_Electrophilicity_ev 1.9847544123169358

OPENEYE_Name (1~{S},2~{R},4~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-2,16-dimethyl-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecan-9-one

SMILES C1(=O)CC2C3CCC(C3(CCC2C4(C1CC5C(C4)O5)C)C)C(C)C(C(C(C)C(C)C)O)O

Canonical_SMILES C[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H]1O[C@@H]1C2)C)O)O)C(C)C

InChI 1/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3

InChI_3D 1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,18,19,5,3,4,6,2,7,8,25,26,24,10,13,11,12,9,1,14,15,28,27,16,17,29,32,31,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;d1;s14s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;/rC:;-.5,-.866,0;-1.4781,-2.806,0;1.5,-2.5981,0;-1.5827,-3.8005,0;1,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-.6691,-4.2072,0;2.5,.866,0;3,0,0;0,-3.4641,0;1.5,-.866,0;.5,-2.5981,0;2,0,0;.1589,-6.0449,0;3.3949,-8.396,0;4.7917,-8.1748,0;3.7615,-6.1902,0;.7466,-5.2359,0;3.9827,-7.587,0;3.1737,-6.9992,0;1.5557,-5.8237,0;2.3647,-6.4114,0;-.5,.866,0;3.5,.866,0;2.1435,-5.0146,0;1.7769,-7.2205,0;-.883,-1.1874,0;-.883,-.5446,0;-1.9781,-2.806,0;-1.5304,-2.3087,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.7372,-4.276,0;-2.0718,-3.6966,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.0301,1.037,0;1.5868,1.3584,0;2.9698,-1.037,0;2.4132,-1.3584,0;.75,-.433,0;.25,-1.299,0;-.7939,-2.1936,0;1.5,-1.732,0;-.9191,-4.6403,0;2.5,1.366,0;3.433,-.25,0;.933,-2.8481,0;.067,-2.3481,0;.75,-2.1651,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;.5634,-6.3388,0;-.135,-6.4494,0;-.2456,-5.751,0;2.9904,-8.1021,0;3.101,-8.8005,0;3.7994,-8.6899,0;4.4978,-8.5793,0;5.0856,-7.7703,0;5.1962,-8.4687,0;3.357,-5.8963,0;4.166,-6.4841,0;4.0554,-5.7857,0;1.0405,-4.8314,0;4.2766,-7.1825,0;2.8798,-7.4037,0;1.2618,-6.2282,0;2.6586,-6.0069,0;2.6407,-5.0669,0;1.9803,-7.6772,0;

Duplicates ChEBI178534

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	WDGGOKUICSKRHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.8516
PSA	70.06
MR	129.229
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.82675
PM7_Total_Energy_ev	-5242.28306
PM7_Electronic_Energy_ev	-54199.84037
PM7_Dipole_Debye	2.53937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	448.58
PM7_COSMO_Volue_cubic_ang	590.36
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.652
PM7_Global_Hardness_ev	5.326
PM7_Global_Softness_ev	0.1877581674802854
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.3315
PM7_Electrophilicity_ev	1.9847544123169358
OPENEYE_Name	(1~{S},2~{R},4~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-2,16-dimethyl-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecan-9-one
SMILES	C1(=O)CC2C3CCC(C3(CCC2C4(C1CC5C(C4)O5)C)C)C(C)C(C(C(C)C(C)C)O)O
Canonical_SMILES	C[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H]1O[C@@H]1C2)C)O)O)C(C)C
InChI	1/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3
InChI_3D	1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,18,19,5,3,4,6,2,7,8,25,26,24,10,13,11,12,9,1,14,15,28,27,16,17,29,32,31,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;d1;s14s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;/rC:;-.5,-.866,0;-1.4781,-2.806,0;1.5,-2.5981,0;-1.5827,-3.8005,0;1,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-.6691,-4.2072,0;2.5,.866,0;3,0,0;0,-3.4641,0;1.5,-.866,0;.5,-2.5981,0;2,0,0;.1589,-6.0449,0;3.3949,-8.396,0;4.7917,-8.1748,0;3.7615,-6.1902,0;.7466,-5.2359,0;3.9827,-7.587,0;3.1737,-6.9992,0;1.5557,-5.8237,0;2.3647,-6.4114,0;-.5,.866,0;3.5,.866,0;2.1435,-5.0146,0;1.7769,-7.2205,0;-.883,-1.1874,0;-.883,-.5446,0;-1.9781,-2.806,0;-1.5304,-2.3087,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.7372,-4.276,0;-2.0718,-3.6966,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.0301,1.037,0;1.5868,1.3584,0;2.9698,-1.037,0;2.4132,-1.3584,0;.75,-.433,0;.25,-1.299,0;-.7939,-2.1936,0;1.5,-1.732,0;-.9191,-4.6403,0;2.5,1.366,0;3.433,-.25,0;.933,-2.8481,0;.067,-2.3481,0;.75,-2.1651,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;.5634,-6.3388,0;-.135,-6.4494,0;-.2456,-5.751,0;2.9904,-8.1021,0;3.101,-8.8005,0;3.7994,-8.6899,0;4.4978,-8.5793,0;5.0856,-7.7703,0;5.1962,-8.4687,0;3.357,-5.8963,0;4.166,-6.4841,0;4.0554,-5.7857,0;1.0405,-4.8314,0;4.2766,-7.1825,0;2.8798,-7.4037,0;1.2618,-6.2282,0;2.6586,-6.0069,0;2.6407,-5.0669,0;1.9803,-7.6772,0;
Duplicates	ChEBI178534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178534.sdf