CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10044 (4616)

Formula C₂₂H₂₄O₆

MW 384.43

InChIKey HTBWBWWADZJXID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.199

PSA 55.38

MR 104.034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.91513

PM7_Total_Energy_ev -4795.54278

PM7_Electronic_Energy_ev -41942.50056

PM7_Dipole_Debye 1.4463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 355.95

PM7_COSMO_Volue_cubic_ang 443.06

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.1895

PM7_Electronigativity_ev 4.1895

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.0627465330826182

OPENEYE_Name (12~{S},13~{R})-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaene

SMILES c1c2c(c(c3c1OCO3)OC)-c4c(cc5c(c4OC)OCO5)CC(C(C2)C)C

Canonical_SMILES COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2

InChI 1/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3

InChI_3D 1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+

AuxInfo 1/0/N:19,20,21,22,13,14,1,2,15,16,17,18,5,6,7,8,3,4,9,10,11,12,27,28,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;s5;s6;;;s13;s14s17;s17;s18;;;s7s15;s8s16;s9s15;s10s16;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1.5,.866,0;.6072,4.198,0;1,1.7321,0;.6072,3.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;2.5827,-.3364,0;.9436,5.7807,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,3.4641,0;2.9888,2.823,0;1.6691,-.7431,0;-.0509,5.6761,0;2.4781,.6581,0;1.3504,4.8671,0;1.5,2.5981,0;2.1228,2.323,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;3.0717,-.2325,0;2.7372,-.8119,0;.8397,6.2697,0;1.4191,5.9352,0;-2.832,1.1072,0;-3.0238,1.8231,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,3.2141,0;.75,3.8971,0;1.433,3.7141,0;3.2388,2.39,0;3.4218,3.073,0;2.7388,3.256,0;

Duplicates ChEBI10044

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.sdf

Formula	C₂₂H₂₄O₆
MW	384.43
InChIKey	HTBWBWWADZJXID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.199
PSA	55.38
MR	104.034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.91513
PM7_Total_Energy_ev	-4795.54278
PM7_Electronic_Energy_ev	-41942.50056
PM7_Dipole_Debye	1.4463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	355.95
PM7_COSMO_Volue_cubic_ang	443.06
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.1895
PM7_Electronigativity_ev	4.1895
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.0627465330826182
OPENEYE_Name	(12~{S},13~{R})-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaene
SMILES	c1c2c(c(c3c1OCO3)OC)-c4c(cc5c(c4OC)OCO5)CC(C(C2)C)C
Canonical_SMILES	COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2
InChI	1/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3
InChI_3D	1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+
AuxInfo	1/0/N:19,20,21,22,13,14,1,2,15,16,17,18,5,6,7,8,3,4,9,10,11,12,27,28,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;s5;s6;;;s13;s14s17;s17;s18;;;s7s15;s8s16;s9s15;s10s16;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1.5,.866,0;.6072,4.198,0;1,1.7321,0;.6072,3.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;2.5827,-.3364,0;.9436,5.7807,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,3.4641,0;2.9888,2.823,0;1.6691,-.7431,0;-.0509,5.6761,0;2.4781,.6581,0;1.3504,4.8671,0;1.5,2.5981,0;2.1228,2.323,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;3.0717,-.2325,0;2.7372,-.8119,0;.8397,6.2697,0;1.4191,5.9352,0;-2.832,1.1072,0;-3.0238,1.8231,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,3.2141,0;.75,3.8971,0;1.433,3.7141,0;3.2388,2.39,0;3.4218,3.073,0;2.7388,3.256,0;
Duplicates	ChEBI10044
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10044.sdf