CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2169 (483)

Formula C₂₄H₂₈O₉

MW 460.48

InChIKey OATKJIMDMRXKBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.5231

PSA 121.64

MR 111.209

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.04021

PM7_Total_Energy_ev -5981.92269

PM7_Electronic_Energy_ev -57206.22468

PM7_Dipole_Debye 6.30771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 404.83

PM7_COSMO_Volue_cubic_ang 535.48

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 2.4957453505007154

OPENEYE_Name [acetoxy-(3-furyl)-methyl-dioxo-dispiro[BLAH]yl]methyl acetate

SMILES c1cocc1C2CC3(C(=O)O2)C(C(=O)C(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C)C

Canonical_SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)C)C(=O)[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C

InChI 1/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3

InChI_3D 1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1

AuxInfo 1/0/N:23,22,21,9,10,1,11,2,12,3,13,24,15,8,7,4,14,17,5,16,6,20,18,19,28,27,25,26,29,33,31,32,30/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;s9;;;s4s12;s5;s5;s10;s6s12s15s17;s16s17;s11s13s19;s7;s8;s15;s19;d5;d6;d7;d8;s2s3;s6s14;s13s20;s7s16;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.9207,-4.1249,0;.9284,-2.2871,0;4.0325,-5.4542,0;5.7939,-5.6451,0;4.4238,-1.5298,0;3.4238,-1.5286,0;4.9228,-2.3964,0;2.3306,-1.4798,0;5.2872,-3.7629,0;1.5883,-.8097,0;1.4218,-3.2582,0;2.9207,-4.1261,0;2.9228,-2.394,0;1.9228,-2.3928,0;3.4218,-3.2606,0;4.4218,-3.2618,0;3.2656,-6.0961,0;6.2928,-6.5117,0;.0798,-4.3815,0;4.2949,-4.7772,0;1.4197,-4.9903,0;.2584,-3.0294,0;4.9717,-5.7974,0;6.2949,-4.7797,0;.5008,1.5426,0;.7217,-1.3087,0;4.4206,-4.2618,0;3.86,-4.4692,0;4.7939,-5.6439,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.3376,-1.0373,0;4.8939,-1.3594,0;2.9542,-1.357,0;3.5113,-1.0363,0;5.3062,-2.0755,0;5.3054,-2.7183,0;2.625,-1.0756,0;2.7634,-1.7303,0;5.609,-3.3803,0;5.6081,-4.1463,0;1.9603,-.4756,0;1.0391,-2.9364,0;2.8333,-4.6184,0;3.4228,-2.3946,0;3.5866,-6.4795,0;2.9447,-5.7127,0;2.8822,-6.417,0;6.7262,-6.2622,0;5.8595,-6.7612,0;6.5423,-6.945,0;.4008,-4.7649,0;-.2411,-3.9981,0;-.3036,-4.7024,0;4.7282,-4.5278,0;3.8616,-5.0267,0;

Duplicates ChEBI2169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.sdf

Formula	C₂₄H₂₈O₉
MW	460.48
InChIKey	OATKJIMDMRXKBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.5231
PSA	121.64
MR	111.209
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.04021
PM7_Total_Energy_ev	-5981.92269
PM7_Electronic_Energy_ev	-57206.22468
PM7_Dipole_Debye	6.30771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	404.83
PM7_COSMO_Volue_cubic_ang	535.48
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	2.4957453505007154
OPENEYE_Name	[acetoxy-(3-furyl)-methyl-dioxo-dispiro[BLAH]yl]methyl acetate
SMILES	c1cocc1C2CC3(C(=O)O2)C(C(=O)C(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@@]12[C@@H](OC(=O)C)C(=O)[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C
InChI	1/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3
InChI_3D	1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1
AuxInfo	1/0/N:23,22,21,9,10,1,11,2,12,3,13,24,15,8,7,4,14,17,5,16,6,20,18,19,28,27,25,26,29,33,31,32,30/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;;s9;s9;;;s4s12;s5;s5;s10;s6s12s15s17;s16s17;s11s13s19;s7;s8;s15;s19;d5;d6;d7;d8;s2s3;s6s14;s13s20;s7s16;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.9207,-4.1249,0;.9284,-2.2871,0;4.0325,-5.4542,0;5.7939,-5.6451,0;4.4238,-1.5298,0;3.4238,-1.5286,0;4.9228,-2.3964,0;2.3306,-1.4798,0;5.2872,-3.7629,0;1.5883,-.8097,0;1.4218,-3.2582,0;2.9207,-4.1261,0;2.9228,-2.394,0;1.9228,-2.3928,0;3.4218,-3.2606,0;4.4218,-3.2618,0;3.2656,-6.0961,0;6.2928,-6.5117,0;.0798,-4.3815,0;4.2949,-4.7772,0;1.4197,-4.9903,0;.2584,-3.0294,0;4.9717,-5.7974,0;6.2949,-4.7797,0;.5008,1.5426,0;.7217,-1.3087,0;4.4206,-4.2618,0;3.86,-4.4692,0;4.7939,-5.6439,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.3376,-1.0373,0;4.8939,-1.3594,0;2.9542,-1.357,0;3.5113,-1.0363,0;5.3062,-2.0755,0;5.3054,-2.7183,0;2.625,-1.0756,0;2.7634,-1.7303,0;5.609,-3.3803,0;5.6081,-4.1463,0;1.9603,-.4756,0;1.0391,-2.9364,0;2.8333,-4.6184,0;3.4228,-2.3946,0;3.5866,-6.4795,0;2.9447,-5.7127,0;2.8822,-6.417,0;6.7262,-6.2622,0;5.8595,-6.7612,0;6.5423,-6.945,0;.4008,-4.7649,0;-.2411,-3.9981,0;-.3036,-4.7024,0;4.7282,-4.5278,0;3.8616,-5.0267,0;
Duplicates	ChEBI2169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2169.sdf