CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31319 (9302)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey ATLJNLYIJOCWJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.2583

PSA 62.97

MR 107.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.598

PM7_Total_Energy_ev -4560.30327

PM7_Electronic_Energy_ev -42691.88696

PM7_Dipole_Debye 4.5839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 367.66

PM7_COSMO_Volue_cubic_ang 476.44

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 3.0945759779338013

OPENEYE_Name 5-[(1~{R},2~{S},4~{R},6~{R},7~{R},10~{S},11~{S},14~{S},16~{R})-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-6-yl]pyran-2-one

SMILES c1cc(=O)occ1C2CC3C4(C2(CCC5C4CCC6C5(CCC(C6)O)C)C)O3

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C

InChI 1/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3

InChI_3D 1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1

AuxInfo 1/0/N:24,23,1,6,7,2,9,8,11,10,13,12,3,4,15,19,16,17,14,18,5,21,20,22,28,25,26,27/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;;s8;s9;;;s4s12;s6s13;s8;s7s16;s12;s9s13;s10s14;s11s15s16;s17s18s20;s20;s21;d5;s3s5;s18s22;s19;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s28;/rC:6.8845,4.6298,0;7.7563,5.1196,0;7.7301,3.1147,0;6.867,3.6299,0;8.6194,4.6044,0;2.601,-.5161,0;3.4769,-.0205,0;2.6204,2.5056,0;.0052,1.0055,0;3.5045,2.9993,0;.8737,1.5067,0;5.9174,1.954,0;.8635,-.5043,0;5.3376,2.7793,0;1.7367,-.0103,0;2.6129,1.4979,0;3.4817,.9819,0;5.3113,1.1475,0;;4.3734,2.4833,0;1.7427,.9967,0;4.363,1.4751,0;4.5812,4.2209,0;2.607,.4937,0;9.4912,5.0943,0;8.6107,3.5993,0;4.5534,.4901,0;-.6068,-1.6414,0;6.4551,4.8861,0;7.7629,5.6196,0;7.7213,2.6147,0;2.9194,-.9016,0;2.277,-.8969,0;3.9698,.0633,0;3.6444,-.4916,0;2.1272,2.4236,0;2.4551,2.9775,0;-.4875,.9204,0;-.1649,1.4757,0;3.1884,3.3867,0;3.8308,3.3781,0;.5533,1.8905,0;1.1969,1.8882,0;6.2943,2.2826,0;6.2835,1.6135,0;1.182,-.8897,0;.5397,-.8853,0;5.1416,3.2393,0;1.3055,.2429,0;2.181,1.7497,0;3.4881,1.4819,0;5.677,.8065,0;-.492,.0893,0;4.0847,4.2803,0;5.0777,4.1616,0;4.6406,4.7174,0;2.8585,.9258,0;2.3555,.0615,0;3.0391,.2422,0;-1.0997,-1.7258,0;

Duplicates ChEBI31319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	ATLJNLYIJOCWJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.2583
PSA	62.97
MR	107.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.598
PM7_Total_Energy_ev	-4560.30327
PM7_Electronic_Energy_ev	-42691.88696
PM7_Dipole_Debye	4.5839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	367.66
PM7_COSMO_Volue_cubic_ang	476.44
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	3.0945759779338013
OPENEYE_Name	5-[(1~{R},2~{S},4~{R},6~{R},7~{R},10~{S},11~{S},14~{S},16~{R})-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-6-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CC3C4(C2(CCC5C4CCC6C5(CCC(C6)O)C)C)O3
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C
InChI	1/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3
InChI_3D	1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
AuxInfo	1/0/N:24,23,1,6,7,2,9,8,11,10,13,12,3,4,15,19,16,17,14,18,5,21,20,22,28,25,26,27/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;;s8;s9;;;s4s12;s6s13;s8;s7s16;s12;s9s13;s10s14;s11s15s16;s17s18s20;s20;s21;d5;s3s5;s18s22;s19;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s28;/rC:6.8845,4.6298,0;7.7563,5.1196,0;7.7301,3.1147,0;6.867,3.6299,0;8.6194,4.6044,0;2.601,-.5161,0;3.4769,-.0205,0;2.6204,2.5056,0;.0052,1.0055,0;3.5045,2.9993,0;.8737,1.5067,0;5.9174,1.954,0;.8635,-.5043,0;5.3376,2.7793,0;1.7367,-.0103,0;2.6129,1.4979,0;3.4817,.9819,0;5.3113,1.1475,0;;4.3734,2.4833,0;1.7427,.9967,0;4.363,1.4751,0;4.5812,4.2209,0;2.607,.4937,0;9.4912,5.0943,0;8.6107,3.5993,0;4.5534,.4901,0;-.6068,-1.6414,0;6.4551,4.8861,0;7.7629,5.6196,0;7.7213,2.6147,0;2.9194,-.9016,0;2.277,-.8969,0;3.9698,.0633,0;3.6444,-.4916,0;2.1272,2.4236,0;2.4551,2.9775,0;-.4875,.9204,0;-.1649,1.4757,0;3.1884,3.3867,0;3.8308,3.3781,0;.5533,1.8905,0;1.1969,1.8882,0;6.2943,2.2826,0;6.2835,1.6135,0;1.182,-.8897,0;.5397,-.8853,0;5.1416,3.2393,0;1.3055,.2429,0;2.181,1.7497,0;3.4881,1.4819,0;5.677,.8065,0;-.492,.0893,0;4.0847,4.2803,0;5.0777,4.1616,0;4.6406,4.7174,0;2.8585,.9258,0;2.3555,.0615,0;3.0391,.2422,0;-1.0997,-1.7258,0;
Duplicates	ChEBI31319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31319.sdf