CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185782 (100377)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey YPYBLTOYZVZXGX-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 6

Unbranched_Chain 2

Chiral_Centers 11

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 1

XLogP3 0

XLogP 5.66

logP 5.8009

PSA 49.83

MR 127.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.3385

PM7_Total_Energy_ev -4919.12038

PM7_Electronic_Energy_ev -50349.50113

PM7_Dipole_Debye 2.49815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 446.14

PM7_COSMO_Volue_cubic_ang 574.55

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 2.3892504188920305

OPENEYE_Name (1~{S},2~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-18-hydroxy-2,16-dimethyl-15-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-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 C[C@H](C(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

InChI 1/C28H44O3/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/h7-8,16-22,24-25,29H,9-15H2,1-6H3

InChI_3D 1S/C28H44O3/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/h7-8,16-22,24-25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,2,1,25,24,6,5,4,7,8,27,28,26,10,12,9,14,3,13,11,16,15,17,31,29,30/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5;s7s9;s10;s6;s7;s8s11;s3s11;s8s9s12;s4s13s15;s15;s16;;;;;;s24;s12s20s24;s21s22;s23s25s27;d3;s13s17;s14;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;-.5,-.866,0;1,0,0;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;5.7656,1.661,0;9.5346,-.7462,0;10.6337,.1438,0;8.7492,1.3474,0;6.6556,.5619,0;7.6501,.4574,0;5.6611,.6665,0;9.6392,.2484,0;8.6446,.3529,0;1.5,.866,0;.5,-2.5981,0;3.3039,1.7234,0;-.25,.433,0;-1,-.866,0;.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;6.2629,1.6087,0;5.2683,1.7133,0;5.8179,2.1583,0;9.0374,-.6939,0;10.0319,-.7984,0;9.4824,-1.2434,0;10.6859,.6411,0;11.1309,.0916,0;10.5814,-.3534,0;9.2464,1.2951,0;8.2519,1.3997,0;8.8014,1.8447,0;6.7079,1.0592,0;6.6033,.0647,0;7.5979,-.0398,0;7.7024,.9547,0;5.1638,.7187,0;9.6914,.7456,0;8.5924,-.1444,0;2.9209,2.0448,0;

Duplicates ChEBI185782

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	YPYBLTOYZVZXGX-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	6
Unbranched_Chain	2
Chiral_Centers	11
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	1
XLogP3	0
XLogP	5.66
logP	5.8009
PSA	49.83
MR	127.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.3385
PM7_Total_Energy_ev	-4919.12038
PM7_Electronic_Energy_ev	-50349.50113
PM7_Dipole_Debye	2.49815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	446.14
PM7_COSMO_Volue_cubic_ang	574.55
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	2.3892504188920305
OPENEYE_Name	(1~{S},2~{R},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R},18~{R})-18-hydroxy-2,16-dimethyl-15-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-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	C[C@H](C(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
InChI	1/C28H44O3/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/h7-8,16-22,24-25,29H,9-15H2,1-6H3
InChI_3D	1S/C28H44O3/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/h7-8,16-22,24-25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,2,1,25,24,6,5,4,7,8,27,28,26,10,12,9,14,3,13,11,16,15,17,31,29,30/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5;s7s9;s10;s6;s7;s8s11;s3s11;s8s9s12;s4s13s15;s15;s16;;;;;;s24;s12s20s24;s21s22;s23s25s27;d3;s13s17;s14;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:;-.5,-.866,0;1,0,0;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;5.7656,1.661,0;9.5346,-.7462,0;10.6337,.1438,0;8.7492,1.3474,0;6.6556,.5619,0;7.6501,.4574,0;5.6611,.6665,0;9.6392,.2484,0;8.6446,.3529,0;1.5,.866,0;.5,-2.5981,0;3.3039,1.7234,0;-.25,.433,0;-1,-.866,0;.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;6.2629,1.6087,0;5.2683,1.7133,0;5.8179,2.1583,0;9.0374,-.6939,0;10.0319,-.7984,0;9.4824,-1.2434,0;10.6859,.6411,0;11.1309,.0916,0;10.5814,-.3534,0;9.2464,1.2951,0;8.2519,1.3997,0;8.8014,1.8447,0;6.7079,1.0592,0;6.6033,.0647,0;7.5979,-.0398,0;7.7024,.9547,0;5.1638,.7187,0;9.6914,.7456,0;8.5924,-.1444,0;2.9209,2.0448,0;
Duplicates	ChEBI185782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185782.sdf