CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7795 (3476)

Formula C₁₂H₁₂O₅

MW 236.22

InChIKey XXDAFMSOQNYLBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.1275

PSA 90.9

MR 62.2718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.4479

PM7_Total_Energy_ev -3112.65217

PM7_Electronic_Energy_ev -18495.94142

PM7_Dipole_Debye 5.94941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 249.92

PM7_COSMO_Volue_cubic_ang 262.35

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.035146202086508

OPENEYE_Name 6,8-dihydroxy-3-[(2~{S})-2-hydroxypropyl]isochromen-1-one

SMILES c1c2c(c(cc1O)O)c(=O)oc(c2)CC(C)O

Canonical_SMILES C[C@@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O

InChI 1/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3

InChI_3D 1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:10,11,1,7,2,12,3,5,9,6,4,8,17,15,16,13,14/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;s9;s10s11;d8;s8s9;s5;s6;s12;s1;s2;s7;s10;s10;s10;s11;s11;s12;s15;s16;s17;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;4.7032,-1.8729,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.5025,-1.7617,0;4.0896,-.9383,0;4.5919,-.0736,0;5.4566,-.5759,0;-.8646,-1.0013,0;.4345,2.7636,0;4.952,-2.3066,0;

Duplicates ChEBI7795

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.sdf

Formula	C₁₂H₁₂O₅
MW	236.22
InChIKey	XXDAFMSOQNYLBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.1275
PSA	90.9
MR	62.2718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.4479
PM7_Total_Energy_ev	-3112.65217
PM7_Electronic_Energy_ev	-18495.94142
PM7_Dipole_Debye	5.94941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	249.92
PM7_COSMO_Volue_cubic_ang	262.35
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.035146202086508
OPENEYE_Name	6,8-dihydroxy-3-[(2~{S})-2-hydroxypropyl]isochromen-1-one
SMILES	c1c2c(c(cc1O)O)c(=O)oc(c2)CC(C)O
Canonical_SMILES	C[C@@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O
InChI	1/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3
InChI_3D	1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:10,11,1,7,2,12,3,5,9,6,4,8,17,15,16,13,14/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;s9;s10s11;d8;s8s9;s5;s6;s12;s1;s2;s7;s10;s10;s10;s11;s11;s12;s15;s16;s17;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;4.7032,-1.8729,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.5025,-1.7617,0;4.0896,-.9383,0;4.5919,-.0736,0;5.4566,-.5759,0;-.8646,-1.0013,0;.4345,2.7636,0;4.952,-2.3066,0;
Duplicates	ChEBI7795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7795.sdf