CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189110 (103360)

Formula C₂₄H₂₆O₅

MW 394.47

InChIKey ZJBCEAAFFNQWIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.677

PSA 83.83

MR 110.608

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.31509

PM7_Total_Energy_ev -4774.61118

PM7_Electronic_Energy_ev -43356.02045

PM7_Dipole_Debye 2.51008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 385.58

PM7_COSMO_Volue_cubic_ang 477.84

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.0284805405405404

OPENEYE_Name (1~{S},9~{S},10~{S})-6-hydroxy-10-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

SMILES c1c2c(cc(c1O)C)OC34C(=O)C(=CC(=O)C3(C2C=C(C4)C)C=CC(C)(C)O)C

Canonical_SMILES CC1=C[C@H]2c3cc(O)c(cc3O[C@@]3(C1)[C@@]2(/C=C/C(O)(C)C)C(=O)C=C(C3=O)C)C

InChI 1/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3

InChI_3D 1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23+,24+/m0/s1

AuxInfo 1/0/N:21,19,20,22,23,14,13,8,2,7,1,15,10,4,9,3,16,6,5,11,12,24,17,18,28,25,26,29,27/E:(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;d7;d8;s7;s9;;w13;s10;s3s8;s11s13s16;s12s15s17;s4;s9;s10;;;s14s22s23;d11;d12;s5s18;s6;s24;s1;s2;s7;s8;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:1.5207,-.8727,0;.5047,.8747,0;2.0178,.004,0;;1.5098,.8778,0;.508,-.8738,0;4.9156,2.2567,0;2.0178,1.0048,0;4.4001,3.1324,0;1.5098,1.8785,0;4.413,1.3742,0;3.3818,3.1258,0;4.2758,-.1507,0;3.775,-1.0162,0;2.0178,2.7471,0;2.8916,.5019,0;3.4023,1.3657,0;2.8867,2.2414,0;-1,-.0016,0;4.8936,4.0021,0;-.2402,1.8807,0;3.4077,-2.3819,0;4.7733,-2.7492,0;4.2742,-1.8827,0;4.9192,.5118,0;2.8733,3.9869,0;2.0178,1.7464,0;.0098,-1.7408,0;5.1407,-1.3836,0;1.7726,-1.3046,0;.254,1.3073,0;5.4156,2.2603,0;1.665,.6505,0;4.7758,-.1512,0;3.275,-1.0157,0;1.586,2.9992,0;2.2696,3.1791,0;3.2423,.1455,0;-.9992,-.5016,0;-1.0008,.4984,0;-1.5,-.0025,0;5.3285,3.7554,0;4.4588,4.2489,0;5.1404,4.437,0;-.2408,1.3807,0;-.2396,2.3807,0;-.7402,1.8814,0;3.6572,-2.8152,0;3.1581,-1.9486,0;2.9744,-2.6315,0;5.2066,-2.4997,0;4.3401,-2.9988,0;5.0229,-3.1825,0;.2607,-2.1733,0;5.5734,-1.634,0;

Duplicates ChEBI189110

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.sdf

Formula	C₂₄H₂₆O₅
MW	394.47
InChIKey	ZJBCEAAFFNQWIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.677
PSA	83.83
MR	110.608
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.31509
PM7_Total_Energy_ev	-4774.61118
PM7_Electronic_Energy_ev	-43356.02045
PM7_Dipole_Debye	2.51008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	385.58
PM7_COSMO_Volue_cubic_ang	477.84
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.0284805405405404
OPENEYE_Name	(1~{S},9~{S},10~{S})-6-hydroxy-10-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione
SMILES	c1c2c(cc(c1O)C)OC34C(=O)C(=CC(=O)C3(C2C=C(C4)C)C=CC(C)(C)O)C
Canonical_SMILES	CC1=C[C@H]2c3cc(O)c(cc3O[C@@]3(C1)[C@@]2(/C=C/C(O)(C)C)C(=O)C=C(C3=O)C)C
InChI	1/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3
InChI_3D	1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23+,24+/m0/s1
AuxInfo	1/0/N:21,19,20,22,23,14,13,8,2,7,1,15,10,4,9,3,16,6,5,11,12,24,17,18,28,25,26,29,27/E:(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;d7;d8;s7;s9;;w13;s10;s3s8;s11s13s16;s12s15s17;s4;s9;s10;;;s14s22s23;d11;d12;s5s18;s6;s24;s1;s2;s7;s8;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:1.5207,-.8727,0;.5047,.8747,0;2.0178,.004,0;;1.5098,.8778,0;.508,-.8738,0;4.9156,2.2567,0;2.0178,1.0048,0;4.4001,3.1324,0;1.5098,1.8785,0;4.413,1.3742,0;3.3818,3.1258,0;4.2758,-.1507,0;3.775,-1.0162,0;2.0178,2.7471,0;2.8916,.5019,0;3.4023,1.3657,0;2.8867,2.2414,0;-1,-.0016,0;4.8936,4.0021,0;-.2402,1.8807,0;3.4077,-2.3819,0;4.7733,-2.7492,0;4.2742,-1.8827,0;4.9192,.5118,0;2.8733,3.9869,0;2.0178,1.7464,0;.0098,-1.7408,0;5.1407,-1.3836,0;1.7726,-1.3046,0;.254,1.3073,0;5.4156,2.2603,0;1.665,.6505,0;4.7758,-.1512,0;3.275,-1.0157,0;1.586,2.9992,0;2.2696,3.1791,0;3.2423,.1455,0;-.9992,-.5016,0;-1.0008,.4984,0;-1.5,-.0025,0;5.3285,3.7554,0;4.4588,4.2489,0;5.1404,4.437,0;-.2408,1.3807,0;-.2396,2.3807,0;-.7402,1.8814,0;3.6572,-2.8152,0;3.1581,-1.9486,0;2.9744,-2.6315,0;5.2066,-2.4997,0;4.3401,-2.9988,0;5.0229,-3.1825,0;.2607,-2.1733,0;5.5734,-1.634,0;
Duplicates	ChEBI189110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189110.sdf