CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181516_s0 (97039)

Formula C₁₁H₁₂O₅

MW 224.21

InChIKey MJPSOCVCUXUXLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.9931

PSA 75.99

MR 55.0573

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.57072

PM7_Total_Energy_ev -2989.50785

PM7_Electronic_Energy_ev -17937.36128

PM7_Dipole_Debye 5.24178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 231.08

PM7_COSMO_Volue_cubic_ang 247.92

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.9479437193662372

OPENEYE_Name (3~{R},4~{S})-4,8-dihydroxy-6-methoxy-3-methyl-isochroman-1-one

SMILES c1c2c(c(cc1OC)O)C(=O)OC(C2O)C

Canonical_SMILES COc1cc2[C@H](O)[C@@H](C)OC(=O)c2c(c1)O

InChI 1/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3

InChI_3D 1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3/t5-,10-/m1/s1

AuxInfo 1/0/N:10,11,1,2,9,5,4,6,3,8,7,14,15,12,16,13/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;;d7;s7s9;s6;s8;s5s11;s1;s2;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,-.0025,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;3.7232,-1.8474,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;3.5507,-2.3167,0;

Duplicates ChEBI181516_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.sdf

Formula	C₁₁H₁₂O₅
MW	224.21
InChIKey	MJPSOCVCUXUXLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.9931
PSA	75.99
MR	55.0573
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.57072
PM7_Total_Energy_ev	-2989.50785
PM7_Electronic_Energy_ev	-17937.36128
PM7_Dipole_Debye	5.24178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	231.08
PM7_COSMO_Volue_cubic_ang	247.92
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.9479437193662372
OPENEYE_Name	(3~{R},4~{S})-4,8-dihydroxy-6-methoxy-3-methyl-isochroman-1-one
SMILES	c1c2c(c(cc1OC)O)C(=O)OC(C2O)C
Canonical_SMILES	COc1cc2[C@H](O)[C@@H](C)OC(=O)c2c(c1)O
InChI	1/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3
InChI_3D	1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3/t5-,10-/m1/s1
AuxInfo	1/0/N:10,11,1,2,9,5,4,6,3,8,7,14,15,12,16,13/rA:28cCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;;d7;s7s9;s6;s8;s5s11;s1;s2;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;/rC:.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,-.0025,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;3.7232,-1.8474,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;3.5507,-2.3167,0;
Duplicates	ChEBI181516_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181516_s0.sdf