CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185434 (100063)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey BXTRMZFDQUQQDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.721

PSA 49.83

MR 127.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.88748

PM7_Total_Energy_ev -4891.45291

PM7_Electronic_Energy_ev -49465.81396

PM7_Dipole_Debye 3.08053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 445.36

PM7_COSMO_Volue_cubic_ang 569.36

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 2.3995150785340313

OPENEYE_Name (1~{S},2~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-15-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-18-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=CCC23C(O2)CC4C5CCC(C5(CC(C4C3(C1=O)C)O)C)C(C)CCC(=C)C(C)C

Canonical_SMILES CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2)C)C

InChI 1/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29H,3,9-15H2,1-2,4-6H3

InChI_3D 1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28-/m1/s1

AuxInfo 1/0/N:22,23,4,24,21,20,2,1,25,26,8,7,6,9,10,27,5,28,12,14,11,16,3,15,13,18,17,19,31,29,30/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;;;s7;s9s11;s12;s8;s9;s10s13;s3s13;s10s11s14;s6s15s17;s17;s18;;;;s5;s25;s5s22s23;s14s24s26;d3;s15s19;s16;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:;-.5,-.866,0;1,0,0;9.0514,-.5607,0;8.6446,.3529,0;0,-1.7321,0;4.6691,-2.4752,0;5.5827,-2.0685,0;2.5,-2.5981,0;4,0,0;4,-1.7321,0;3,-1.7321,0;2.5,-.866,0;5.4781,-1.0739,0;1.5,-2.5981,0;3,0,0;1.5,-.866,0;4.5,-.866,0;1,-1.7321,0;.5,-.866,0;4.9067,-1.7796,0;8.4234,1.7497,0;10.0414,.5741,0;5.7656,1.661,0;7.6501,.4574,0;6.6556,.5619,0;9.2324,1.1619,0;5.6611,.6665,0;1.5,.866,0;.5,-2.5981,0;3.3039,1.7234,0;-.25,.433,0;-1,-.866,0;9.5486,-.6129,0;8.7575,-.9652,0;.0868,-2.2245,0;-.4698,-1.9031,0;4.9191,-2.9082,0;4.2646,-2.7691,0;6.0717,-1.9645,0;5.7372,-2.544,0;2.9698,-2.7691,0;2.4132,-3.0905,0;3.9132,.4924,0;4.4698,.171,0;3.75,-1.299,0;2.5,-1.7321,0;3,-.866,0;5.9781,-1.0739,0;1.5,-3.0981,0;2.5302,.171,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;4.45,-1.9829,0;5.3635,-1.5762,0;5.1101,-2.2363,0;8.1295,1.3452,0;8.7173,2.1542,0;8.0189,2.0436,0;10.3353,.9786,0;9.7475,.1696,0;10.4459,.2802,0;6.2629,1.6087,0;5.2683,1.7133,0;5.8179,2.1583,0;7.7024,.9547,0;7.5979,-.0398,0;6.7079,1.0592,0;6.6033,.0647,0;9.5263,1.5664,0;5.1638,.7187,0;2.9209,2.0448,0;

Duplicates ChEBI185434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	BXTRMZFDQUQQDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.721
PSA	49.83
MR	127.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.88748
PM7_Total_Energy_ev	-4891.45291
PM7_Electronic_Energy_ev	-49465.81396
PM7_Dipole_Debye	3.08053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	445.36
PM7_COSMO_Volue_cubic_ang	569.36
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	2.3995150785340313
OPENEYE_Name	(1~{S},2~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-15-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-18-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=CCC23C(O2)CC4C5CCC(C5(CC(C4C3(C1=O)C)O)C)C(C)CCC(=C)C(C)C
Canonical_SMILES	CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2)C)C
InChI	1/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29H,3,9-15H2,1-2,4-6H3
InChI_3D	1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28-/m1/s1
AuxInfo	1/0/N:22,23,4,24,21,20,2,1,25,26,8,7,6,9,10,27,5,28,12,14,11,16,3,15,13,18,17,19,31,29,30/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;;;s7;s9s11;s12;s8;s9;s10s13;s3s13;s10s11s14;s6s15s17;s17;s18;;;;s5;s25;s5s22s23;s14s24s26;d3;s15s19;s16;s1;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:;-.5,-.866,0;1,0,0;9.0514,-.5607,0;8.6446,.3529,0;0,-1.7321,0;4.6691,-2.4752,0;5.5827,-2.0685,0;2.5,-2.5981,0;4,0,0;4,-1.7321,0;3,-1.7321,0;2.5,-.866,0;5.4781,-1.0739,0;1.5,-2.5981,0;3,0,0;1.5,-.866,0;4.5,-.866,0;1,-1.7321,0;.5,-.866,0;4.9067,-1.7796,0;8.4234,1.7497,0;10.0414,.5741,0;5.7656,1.661,0;7.6501,.4574,0;6.6556,.5619,0;9.2324,1.1619,0;5.6611,.6665,0;1.5,.866,0;.5,-2.5981,0;3.3039,1.7234,0;-.25,.433,0;-1,-.866,0;9.5486,-.6129,0;8.7575,-.9652,0;.0868,-2.2245,0;-.4698,-1.9031,0;4.9191,-2.9082,0;4.2646,-2.7691,0;6.0717,-1.9645,0;5.7372,-2.544,0;2.9698,-2.7691,0;2.4132,-3.0905,0;3.9132,.4924,0;4.4698,.171,0;3.75,-1.299,0;2.5,-1.7321,0;3,-.866,0;5.9781,-1.0739,0;1.5,-3.0981,0;2.5302,.171,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;4.45,-1.9829,0;5.3635,-1.5762,0;5.1101,-2.2363,0;8.1295,1.3452,0;8.7173,2.1542,0;8.0189,2.0436,0;10.3353,.9786,0;9.7475,.1696,0;10.4459,.2802,0;6.2629,1.6087,0;5.2683,1.7133,0;5.8179,2.1583,0;7.7024,.9547,0;7.5979,-.0398,0;6.7079,1.0592,0;6.6033,.0647,0;9.5263,1.5664,0;5.1638,.7187,0;2.9209,2.0448,0;
Duplicates	ChEBI185434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185434.sdf