CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186051 (100614)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey SUKPXTNRRMFHTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 5.5665

PSA 58.92

MR 124.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.83383

PM7_Total_Energy_ev -5090.36443

PM7_Electronic_Energy_ev -52240.77846

PM7_Dipole_Debye 3.44844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 439.21

PM7_COSMO_Volue_cubic_ang 566.92

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 9.842

PM7_Global_Hardness_ev 4.921

PM7_Global_Softness_ev 0.203210729526519

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.23025

PM7_Electrophilicity_ev 2.068496647022963

OPENEYE_Name (1~{R},2~{R},5~{R},8~{R},9~{R},12~{R},13~{R},16~{S})-8-[(1~{R})-1,5-dimethylhexyl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol

SMILES C1=C2C3CCC(C3(CCC24C5(CCC(CC5(C1O)OO4)O)C)C)C(C)CCCC(C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]13C2=C[C@H]([C@@]2([C@]3(C)CC[C@@H](C2)O)OO1)O)C)C

InChI 1/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3

InChI_3D 1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23-,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,4,3,5,7,8,6,1,9,27,26,13,12,11,2,10,15,16,14,17,31,30,28,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2s3;s4;s5s9;s2s6;s8s11s12;s7s14;s9s10s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s14;s17s28;s10;s13;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:;-.5,.866,0;-2.1691,.1229,0;-3.0827,.5296,0;-.6473,2.2673,0;-.5,2.5981,0;.0219,1.5241,0;-1.5,2.5981,0;.6399,3.4263,0;2.2872,2.891,0;-1.5,.866,0;-2.9781,1.5241,0;-.3383,3.2183,0;0,1.7321,0;-2,1.7321,0;1,1.7321,0;1.309,2.6831,0;-3.0286,3.1478,0;1.6691,.9889,0;-4.7281,2.5241,0;-8.7281,.5241,0;-9.7281,1.5241,0;-6.7281,1.5241,0;-5.7281,1.5241,0;-7.7281,1.5241,0;-4.7281,1.5241,0;-8.7281,1.5241,0;-.309,2.6831,0;.5,3.2709,0;3.1352,3.4209,0;-1.3285,3.3575,0;-.25,-.433,0;-1.7646,-.171,0;-2.4191,-.3101,0;-3.2372,.0541,0;-3.5717,.6336,0;-.9551,1.8733,0;-1.0888,2.502,0;-.5868,3.0905,0;-.0302,2.7691,0;.2092,1.0605,0;-.4022,1.2592,0;-1.9698,2.7691,0;-1.4132,3.0905,0;.4526,3.8898,0;1.0639,3.6912,0;2.0999,3.3546,0;-1.2966,.4093,0;-3.0304,2.0214,0;-.3557,3.718,0;-3.4331,2.8539,0;-2.6241,3.4417,0;-3.3225,3.5523,0;1.2976,.6543,0;2.0037,.6173,0;2.0407,1.3235,0;-4.2281,2.5241,0;-5.2281,2.5241,0;-4.7281,3.0241,0;-9.2281,.5241,0;-8.2281,.5241,0;-8.7281,.0241,0;-9.7281,2.0241,0;-9.7281,1.0241,0;-10.2281,1.5241,0;-6.7281,2.0241,0;-6.7281,1.0241,0;-5.7281,1.0241,0;-5.7281,2.0241,0;-7.7281,2.0241,0;-7.7281,1.0241,0;-4.7281,1.0241,0;-8.7281,2.0241,0;3.5767,3.1862,0;-1.5158,3.8211,0;

Duplicates ChEBI186051

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	SUKPXTNRRMFHTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	5.5665
PSA	58.92
MR	124.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.83383
PM7_Total_Energy_ev	-5090.36443
PM7_Electronic_Energy_ev	-52240.77846
PM7_Dipole_Debye	3.44844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	439.21
PM7_COSMO_Volue_cubic_ang	566.92
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	9.842
PM7_Global_Hardness_ev	4.921
PM7_Global_Softness_ev	0.203210729526519
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.23025
PM7_Electrophilicity_ev	2.068496647022963
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{R},9~{R},12~{R},13~{R},16~{S})-8-[(1~{R})-1,5-dimethylhexyl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol
SMILES	C1=C2C3CCC(C3(CCC24C5(CCC(CC5(C1O)OO4)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]13C2=C[C@H]([C@@]2([C@]3(C)CC[C@@H](C2)O)OO1)O)C)C
InChI	1/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3
InChI_3D	1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23-,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,4,3,5,7,8,6,1,9,27,26,13,12,11,2,10,15,16,14,17,31,30,28,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2s3;s4;s5s9;s2s6;s8s11s12;s7s14;s9s10s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s14;s17s28;s10;s13;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:;-.5,.866,0;-2.1691,.1229,0;-3.0827,.5296,0;-.6473,2.2673,0;-.5,2.5981,0;.0219,1.5241,0;-1.5,2.5981,0;.6399,3.4263,0;2.2872,2.891,0;-1.5,.866,0;-2.9781,1.5241,0;-.3383,3.2183,0;0,1.7321,0;-2,1.7321,0;1,1.7321,0;1.309,2.6831,0;-3.0286,3.1478,0;1.6691,.9889,0;-4.7281,2.5241,0;-8.7281,.5241,0;-9.7281,1.5241,0;-6.7281,1.5241,0;-5.7281,1.5241,0;-7.7281,1.5241,0;-4.7281,1.5241,0;-8.7281,1.5241,0;-.309,2.6831,0;.5,3.2709,0;3.1352,3.4209,0;-1.3285,3.3575,0;-.25,-.433,0;-1.7646,-.171,0;-2.4191,-.3101,0;-3.2372,.0541,0;-3.5717,.6336,0;-.9551,1.8733,0;-1.0888,2.502,0;-.5868,3.0905,0;-.0302,2.7691,0;.2092,1.0605,0;-.4022,1.2592,0;-1.9698,2.7691,0;-1.4132,3.0905,0;.4526,3.8898,0;1.0639,3.6912,0;2.0999,3.3546,0;-1.2966,.4093,0;-3.0304,2.0214,0;-.3557,3.718,0;-3.4331,2.8539,0;-2.6241,3.4417,0;-3.3225,3.5523,0;1.2976,.6543,0;2.0037,.6173,0;2.0407,1.3235,0;-4.2281,2.5241,0;-5.2281,2.5241,0;-4.7281,3.0241,0;-9.2281,.5241,0;-8.2281,.5241,0;-8.7281,.0241,0;-9.7281,2.0241,0;-9.7281,1.0241,0;-10.2281,1.5241,0;-6.7281,2.0241,0;-6.7281,1.0241,0;-5.7281,1.0241,0;-5.7281,2.0241,0;-7.7281,2.0241,0;-7.7281,1.0241,0;-4.7281,1.0241,0;-8.7281,2.0241,0;3.5767,3.1862,0;-1.5158,3.8211,0;
Duplicates	ChEBI186051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186051.sdf