CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192301 (105935)

Formula C₂₄H₂₄O₆

MW 408.45

InChIKey KPEKAHVOTOEHJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.9482

PSA 78.13

MR 116.429

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.20875

PM7_Total_Energy_ev -5043.71763

PM7_Electronic_Energy_ev -42994.73881

PM7_Dipole_Debye 2.49333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 396.32

PM7_COSMO_Volue_cubic_ang 467.17

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.8185779959334094

OPENEYE_Name 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,19,21-heptaen-2-one

SMILES c1c2c(c(c3c1oc4cc(c5c(c4c3=O)CCC(O5)(C)C)OC)O)C=CC(O2)(C)C

Canonical_SMILES COc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O

InChI 1/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3

InChI_3D 1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3

AuxInfo 1/0/N:20,21,22,23,24,13,16,14,17,1,2,4,6,7,9,8,11,3,5,12,15,10,18,19,29,25,30,26,27,28/E:(1,2)(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s4;s1d5;d2s3;s6;s2d10;d4s5;s4;d13;s3s5;s6;s16;s14;s17;s18;s18;s19;s19;;d15;s8s9;s7s18;s10s19;s12;s11s24;s1;s2;s13;s14;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-5.2053,-3.0637,0;-1.7098,-3.0393,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.729,-1.0199,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;-.8388,-2.527,0;-5.2121,-1.0495,0;-6.9506,-1.0555,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-.8808,.4928,0;-7.8201,-2.5677,0;;-8.4195,-4.2119,0;-9.5432,-2.2621,0;.5784,1.6517,0;.9866,-.1629,0;.8931,-2.5069,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-1.7057,-3.5393,0;-6.9521,-.5555,0;-8.2517,-1.309,0;-2.2322,-.113,0;-1.9182,.4475,0;-1.2075,.8713,0;-.5647,.8802,0;-7.9497,-4.3831,0;-8.8892,-4.0406,0;-8.5907,-4.6816,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;.6381,-2.0768,0;1.1481,-2.937,0;1.3232,-2.2519,0;-5.6518,.1982,0;

Duplicates ChEBI192301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.sdf

Formula	C₂₄H₂₄O₆
MW	408.45
InChIKey	KPEKAHVOTOEHJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.9482
PSA	78.13
MR	116.429
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.20875
PM7_Total_Energy_ev	-5043.71763
PM7_Electronic_Energy_ev	-42994.73881
PM7_Dipole_Debye	2.49333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	396.32
PM7_COSMO_Volue_cubic_ang	467.17
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.8185779959334094
OPENEYE_Name	22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,19,21-heptaen-2-one
SMILES	c1c2c(c(c3c1oc4cc(c5c(c4c3=O)CCC(O5)(C)C)OC)O)C=CC(O2)(C)C
Canonical_SMILES	COc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O
InChI	1/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3
InChI_3D	1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3
AuxInfo	1/0/N:20,21,22,23,24,13,16,14,17,1,2,4,6,7,9,8,11,3,5,12,15,10,18,19,29,25,30,26,27,28/E:(1,2)(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s4;s1d5;d2s3;s6;s2d10;d4s5;s4;d13;s3s5;s6;s16;s14;s17;s18;s18;s19;s19;;d15;s8s9;s7s18;s10s19;s12;s11s24;s1;s2;s13;s14;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-5.2053,-3.0637,0;-1.7098,-3.0393,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-1.729,-1.0199,0;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;-.8388,-2.527,0;-5.2121,-1.0495,0;-6.9506,-1.0555,0;-7.8186,-1.5589,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-.8808,.4928,0;-7.8201,-2.5677,0;;-8.4195,-4.2119,0;-9.5432,-2.2621,0;.5784,1.6517,0;.9866,-.1629,0;.8931,-2.5069,0;-3.4805,-.0363,0;-3.4581,-3.0572,0;-6.9484,-3.071,0;.0097,-1.0051,0;-5.2174,-.0495,0;.033,-3.0169,0;-5.204,-3.5637,0;-1.7057,-3.5393,0;-6.9521,-.5555,0;-8.2517,-1.309,0;-2.2322,-.113,0;-1.9182,.4475,0;-1.2075,.8713,0;-.5647,.8802,0;-7.9497,-4.3831,0;-8.8892,-4.0406,0;-8.5907,-4.6816,0;-9.6305,-2.7544,0;-9.4559,-1.7698,0;-10.0355,-2.1748,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;.6381,-2.0768,0;1.1481,-2.937,0;1.3232,-2.2519,0;-5.6518,.1982,0;
Duplicates	ChEBI192301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192301.sdf