CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4930 (2061)

Formula C₂₂H₂₆O₈

MW 418.44

InChIKey RGPNOZYPJYBPCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.3738

PSA 111.66

MR 104.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.75178

PM7_Total_Energy_ev -5414.0564

PM7_Electronic_Energy_ev -49166.18065

PM7_Dipole_Debye 4.63594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 382.93

PM7_COSMO_Volue_cubic_ang 496.67

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.8709710905672203

OPENEYE_Name [(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-7-acetoxy-9~{a}-hydroxy-9-methyl-3-methylene-2-oxo-spiro[3~{a},4,5,6~{a},7,9~{b}-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(C2(C(C1OC(=O)C)C3(CC(C4C2OC(=O)C4=C)OC(=O)C(=CC)C)CO3)O)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C

InChI 1/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3

InChI_3D 1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1

AuxInfo 1/0/N:20,21,19,5,22,6,1,10,11,7,2,3,9,12,16,13,14,15,8,4,18,17,25,24,23,28,27,30,29,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;;;s1;s3;s12;s13;s10s13;s2s14s15;s10s11s14;s2;s6;s7;s9;d4;d8;d9;s4s15;s11s18;s17;s8s16;s9s12;s1;s5;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:;-.309,.9511,0;.8152,4.1153,0;-.1808,4.0257,0;1.3281,4.9738,0;3.9224,3.0949,0;3.8776,4.0939,0;2.99,4.5546,0;1.7045,-1.5823,0;2.666,2.1366,0;3.2193,.8939,0;1,0,0;1.2082,3.1958,0;1.309,.9511,0;.4551,2.5378,0;2.1921,3.0172,0;.5,1.5388,0;2.273,1.2171,0;-1.9734,1.4918,0;4.81,2.6343,0;4.7203,4.6323,0;1.6,-2.5768,0;-.8387,4.7787,0;2.9451,5.5536,0;2.618,-1.1756,0;-.4033,3.0507,0;2.4662,.2359,0;-1.0767,2.2981,0;2.1473,4.0162,0;.8955,-.9945,0;-.2939,-.4045,0;1.0846,5.4105,0;1.828,4.9663,0;3.5011,2.8258,0;3.0425,2.4656,0;3.0705,1.8427,0;3.4606,1.3318,0;3.6087,.5802,0;1.4891,-.104,0;1.3412,2.7138,0;1.3983,1.443,0;.4103,3.0358,0;2.6741,3.1502,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;5.0403,3.0781,0;4.5797,2.1905,0;5.2538,2.404,0;4.4511,5.0536,0;4.9895,4.2109,0;5.1417,4.9014,0;1.1027,-2.5246,0;2.0972,-2.6291,0;1.5477,-3.0741,0;-1.1141,2.7967,0;

Duplicates ChEBI4930

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.sdf

Formula	C₂₂H₂₆O₈
MW	418.44
InChIKey	RGPNOZYPJYBPCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.3738
PSA	111.66
MR	104.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.75178
PM7_Total_Energy_ev	-5414.0564
PM7_Electronic_Energy_ev	-49166.18065
PM7_Dipole_Debye	4.63594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	382.93
PM7_COSMO_Volue_cubic_ang	496.67
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.8709710905672203
OPENEYE_Name	[(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-7-acetoxy-9~{a}-hydroxy-9-methyl-3-methylene-2-oxo-spiro[3~{a},4,5,6~{a},7,9~{b}-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2(C(C1OC(=O)C)C3(CC(C4C2OC(=O)C4=C)OC(=O)C(=CC)C)CO3)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C
InChI	1/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3
InChI_3D	1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1
AuxInfo	1/0/N:20,21,19,5,22,6,1,10,11,7,2,3,9,12,16,13,14,15,8,4,18,17,25,24,23,28,27,30,29,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;;;s1;s3;s12;s13;s10s13;s2s14s15;s10s11s14;s2;s6;s7;s9;d4;d8;d9;s4s15;s11s18;s17;s8s16;s9s12;s1;s5;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:;-.309,.9511,0;.8152,4.1153,0;-.1808,4.0257,0;1.3281,4.9738,0;3.9224,3.0949,0;3.8776,4.0939,0;2.99,4.5546,0;1.7045,-1.5823,0;2.666,2.1366,0;3.2193,.8939,0;1,0,0;1.2082,3.1958,0;1.309,.9511,0;.4551,2.5378,0;2.1921,3.0172,0;.5,1.5388,0;2.273,1.2171,0;-1.9734,1.4918,0;4.81,2.6343,0;4.7203,4.6323,0;1.6,-2.5768,0;-.8387,4.7787,0;2.9451,5.5536,0;2.618,-1.1756,0;-.4033,3.0507,0;2.4662,.2359,0;-1.0767,2.2981,0;2.1473,4.0162,0;.8955,-.9945,0;-.2939,-.4045,0;1.0846,5.4105,0;1.828,4.9663,0;3.5011,2.8258,0;3.0425,2.4656,0;3.0705,1.8427,0;3.4606,1.3318,0;3.6087,.5802,0;1.4891,-.104,0;1.3412,2.7138,0;1.3983,1.443,0;.4103,3.0358,0;2.6741,3.1502,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;5.0403,3.0781,0;4.5797,2.1905,0;5.2538,2.404,0;4.4511,5.0536,0;4.9895,4.2109,0;5.1417,4.9014,0;1.1027,-2.5246,0;2.0972,-2.6291,0;1.5477,-3.0741,0;-1.1141,2.7967,0;
Duplicates	ChEBI4930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4930.sdf