CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4929 (2060)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey ADBOAFOIAMBXJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.803

PSA 105.59

MR 94.4306

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.76895

PM7_Total_Energy_ev -4845.56157

PM7_Electronic_Energy_ev -41960.70321

PM7_Dipole_Debye 2.1475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 347.9

PM7_COSMO_Volue_cubic_ang 448.69

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 2.86442574076013

OPENEYE_Name [(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-7,9~{a}-dihydroxy-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(C1O)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]2O)C)/C

InChI 1/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3

InChI_3D 1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1

AuxInfo 1/0/N:19,20,18,5,6,1,9,10,7,2,3,11,15,12,13,14,8,4,17,16,25,22,21,26,24,27,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;;s1;s3;s11;s12;s9s12;s2s13s14;s9s10s13;s2;s6;s7;d4;d8;s4s14;s10s17;s11;s16;s8s15;s1;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/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;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;-.8387,4.7787,0;2.9451,5.5536,0;-.4033,3.0507,0;2.4662,.2359,0;.8955,-.9945,0;-1.0767,2.2981,0;2.1473,4.0162,0;-.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;.4387,-1.1979,0;-1.1141,2.7967,0;

Duplicates ChEBI4929

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	ADBOAFOIAMBXJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.803
PSA	105.59
MR	94.4306
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.76895
PM7_Total_Energy_ev	-4845.56157
PM7_Electronic_Energy_ev	-41960.70321
PM7_Dipole_Debye	2.1475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	347.9
PM7_COSMO_Volue_cubic_ang	448.69
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	2.86442574076013
OPENEYE_Name	[(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-7,9~{a}-dihydroxy-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(C1O)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]2O)C)/C
InChI	1/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3
InChI_3D	1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1
AuxInfo	1/0/N:19,20,18,5,6,1,9,10,7,2,3,11,15,12,13,14,8,4,17,16,25,22,21,26,24,27,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;;s1;s3;s11;s12;s9s12;s2s13s14;s9s10s13;s2;s6;s7;d4;d8;s4s14;s10s17;s11;s16;s8s15;s1;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/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;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;-.8387,4.7787,0;2.9451,5.5536,0;-.4033,3.0507,0;2.4662,.2359,0;.8955,-.9945,0;-1.0767,2.2981,0;2.1473,4.0162,0;-.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;.4387,-1.1979,0;-1.1141,2.7967,0;
Duplicates	ChEBI4929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4929.sdf