CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2212 (497)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey AIFNAMVERSBWPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.5022

PSA 55.76

MR 53.8955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.97167

PM7_Total_Energy_ev -2694.48399

PM7_Electronic_Energy_ev -15684.32488

PM7_Dipole_Debye 7.05964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 225.67

PM7_COSMO_Volue_cubic_ang 235.6

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.851031499556344

OPENEYE_Name (3~{R})-8-hydroxy-6-methoxy-3-methyl-isochroman-1-one

SMILES c1c2c(c(cc1OC)O)C(=O)OC(C2)C

Canonical_SMILES COc1cc2C[C@@H](C)OC(=O)c2c(c1)O

InChI 1/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

InChI_3D 1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:10,11,8,1,2,9,4,5,6,3,7,14,12,15,13/rA:27cCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;;d7;s7s9;s6;s5s11;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;/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;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;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;

Duplicates ChEBI2212;ChEBI16252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	AIFNAMVERSBWPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.5022
PSA	55.76
MR	53.8955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.97167
PM7_Total_Energy_ev	-2694.48399
PM7_Electronic_Energy_ev	-15684.32488
PM7_Dipole_Debye	7.05964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	225.67
PM7_COSMO_Volue_cubic_ang	235.6
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.851031499556344
OPENEYE_Name	(3~{R})-8-hydroxy-6-methoxy-3-methyl-isochroman-1-one
SMILES	c1c2c(c(cc1OC)O)C(=O)OC(C2)C
Canonical_SMILES	COc1cc2C[C@@H](C)OC(=O)c2c(c1)O
InChI	1/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
InChI_3D	1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:10,11,8,1,2,9,4,5,6,3,7,14,12,15,13/rA:27cCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;;d7;s7s9;s6;s5s11;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;/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;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;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;
Duplicates	ChEBI2212;ChEBI16252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2212.sdf