CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10022_t0 (4598)

Formula C₁₅H₂₀O₆

MW 296.32

InChIKey LINOMUASTDIRTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.8377

PSA 99.52

MR 70.6624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.32855

PM7_Total_Energy_ev -3882.12347

PM7_Electronic_Energy_ev -30291.37858

PM7_Dipole_Debye 5.00773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 271.04

PM7_COSMO_Volue_cubic_ang 335.82

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.776643089254766

OPENEYE_Name (1~{R},2~{R},3~{S},7~{R},9~{R},10~{R},12~{S})-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-one

SMILES C1=C(C(=O)C(C2(C1OC3C(CC2(C34CO4)C)O)CO)O)C

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

InChI 1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3

InChI_3D 1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,1,4,15,5,2,9,6,3,7,8,10,11,12,21,20,16,19,17,18/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;;s4s8;s4;s6s7s10;s5s8s10;s2;s10;s11;d3;s5s12;s6s8;s7;s9;s15;s1;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;s21;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-3.3473,-.0023,0;-2.2261,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;-3.8449,-.8697,0;-1.2261,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.4999,-1.9477,0;-1.9157,3.1801,0;-.2261,-.0023,0;-.3073,1.402,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.419,1.3966,0;-2.1417,-1.1332,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-1.2261,.4977,0;-1.2261,-.5023,0;-1.0304,-2.1196,0;-2.2586,3.544,0;.0239,.4307,0;

Duplicates ChEBI10022_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.sdf

Formula	C₁₅H₂₀O₆
MW	296.32
InChIKey	LINOMUASTDIRTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.8377
PSA	99.52
MR	70.6624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.32855
PM7_Total_Energy_ev	-3882.12347
PM7_Electronic_Energy_ev	-30291.37858
PM7_Dipole_Debye	5.00773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	271.04
PM7_COSMO_Volue_cubic_ang	335.82
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.776643089254766
OPENEYE_Name	(1~{R},2~{R},3~{S},7~{R},9~{R},10~{R},12~{S})-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-one
SMILES	C1=C(C(=O)C(C2(C1OC3C(CC2(C34CO4)C)O)CO)O)C
Canonical_SMILES	OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3
InChI	1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
InChI_3D	1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,1,4,15,5,2,9,6,3,7,8,10,11,12,21,20,16,19,17,18/rA:41cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;;s4s8;s4;s6s7s10;s5s8s10;s2;s10;s11;d3;s5s12;s6s8;s7;s9;s15;s1;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;s21;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-2.4244,.3827,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-3.3473,-.0023,0;-2.2261,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;-3.8449,-.8697,0;-1.2261,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.4999,-1.9477,0;-1.9157,3.1801,0;-.2261,-.0023,0;-.3073,1.402,0;-1.9285,.4467,0;-2.295,-.1003,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.419,1.3966,0;-2.1417,-1.1332,0;-3.5962,2.3688,0;-1.9242,1.43,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-1.2261,.4977,0;-1.2261,-.5023,0;-1.0304,-2.1196,0;-2.2586,3.544,0;.0239,.4307,0;
Duplicates	ChEBI10022_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10022_t0.sdf