CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4478 (1777)

Formula C₁₉H₂₆O₇

MW 366.41

InChIKey AUGQEEXBDZWUJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.1249

PSA 94.59

MR 89.9368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.0581

PM7_Total_Energy_ev -4750.81974

PM7_Electronic_Energy_ev -41342.89762

PM7_Dipole_Debye 5.65638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 346.73

PM7_COSMO_Volue_cubic_ang 427.75

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 10.02

PM7_Global_Hardness_ev 5.01

PM7_Global_Softness_ev 0.1996007984031936

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.2525

PM7_Electrophilicity_ev 1.9994586826347305

OPENEYE_Name [(1~{S},2~{R},7~{R},9~{R},10~{R},11~{S},12~{R})-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

SMILES C1=C(CCC2(C1OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C)C

Canonical_SMILES CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C

InChI 1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

InChI_3D 1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1

AuxInfo 1/0/N:15,17,16,18,5,6,1,19,7,2,4,3,8,10,11,9,13,12,14,21,20,24,26,22,25,23/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s1;;s9;s10;s6s8;s11s12;s7s9s13;s2;s3;s4;s13;s12;d3;d4;s7s14;s8s9;s10;s3s11;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-2.0921,-1.5023,0;-.5575,-.9657,0;-1.6717,-.9626,0;-4.8876,.4111,0;-1.6686,.9633,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-2.0922,-2.5023,0;-4.2181,-1.5203,0;-1.2261,-.0023,0;-.9105,2.3245,0;-2.9582,-1.0023,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;-.6888,.6067,0;-1.2261,-1.0023,0;-.3073,1.402,0;-.0878,-1.1371,0;-.6452,-1.4579,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-2.5922,-2.5023,0;-1.5922,-2.5023,0;-2.0922,-3.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;-.7261,-.0023,0;-1.2261,.4977,0;-2.2586,3.544,0;

Duplicates ChEBI4478

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.sdf

Formula	C₁₉H₂₆O₇
MW	366.41
InChIKey	AUGQEEXBDZWUJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.1249
PSA	94.59
MR	89.9368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.0581
PM7_Total_Energy_ev	-4750.81974
PM7_Electronic_Energy_ev	-41342.89762
PM7_Dipole_Debye	5.65638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	346.73
PM7_COSMO_Volue_cubic_ang	427.75
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	10.02
PM7_Global_Hardness_ev	5.01
PM7_Global_Softness_ev	0.1996007984031936
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.2525
PM7_Electrophilicity_ev	1.9994586826347305
OPENEYE_Name	[(1~{S},2~{R},7~{R},9~{R},10~{R},11~{S},12~{R})-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
SMILES	C1=C(CCC2(C1OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
InChI	1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3
InChI_3D	1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1
AuxInfo	1/0/N:15,17,16,18,5,6,1,19,7,2,4,3,8,10,11,9,13,12,14,21,20,24,26,22,25,23/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;;s1;;s9;s10;s6s8;s11s12;s7s9s13;s2;s3;s4;s13;s12;d3;d4;s7s14;s8s9;s10;s3s11;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-2.0921,-1.5023,0;-.5575,-.9657,0;-1.6717,-.9626,0;-4.8876,.4111,0;-1.6686,.9633,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-2.0922,-2.5023,0;-4.2181,-1.5203,0;-1.2261,-.0023,0;-.9105,2.3245,0;-2.9582,-1.0023,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;-.6888,.6067,0;-1.2261,-1.0023,0;-.3073,1.402,0;-.0878,-1.1371,0;-.6452,-1.4579,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-2.5922,-2.5023,0;-1.5922,-2.5023,0;-2.0922,-3.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;-.7261,-.0023,0;-1.2261,.4977,0;-2.2586,3.544,0;
Duplicates	ChEBI4478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4478.sdf