CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8306 (3719)

Formula C₁₂H₁₂O₄

MW 220.22

InChIKey ISJYICQTJIFNAX-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 2

Unbranched_Chain 2

Chiral_Centers 0

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 1.34

logP 2.124

PSA 59.67

MR 60.931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.94198

PM7_Total_Energy_ev -2817.03109

PM7_Electronic_Energy_ev -16829.48774

PM7_Dipole_Debye 4.39966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 236.41

PM7_COSMO_Volue_cubic_ang 249.4

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.8431842354053414

OPENEYE_Name 8-hydroxy-6-methoxy-3,4-dimethyl-isochromen-1-one

SMILES c1c2c(c(cc1OC)O)c(=O)oc(c2C)C

Canonical_SMILES COc1cc(O)c2c(c1)c(C)c(oc2=O)C

InChI 1/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3

InChI_3D 1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3

AuxInfo 1/0/N:10,11,12,1,2,7,9,5,3,6,4,8,15,13,16,14/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s7;s9;;d8;s8s9;s6;s5s12;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/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;2.5998,-1.5032,0;4.3408,-.5059,0;-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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;

Duplicates ChEBI8306

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.sdf

Formula	C₁₂H₁₂O₄
MW	220.22
InChIKey	ISJYICQTJIFNAX-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	2
Unbranched_Chain	2
Chiral_Centers	0
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	1.34
logP	2.124
PSA	59.67
MR	60.931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.94198
PM7_Total_Energy_ev	-2817.03109
PM7_Electronic_Energy_ev	-16829.48774
PM7_Dipole_Debye	4.39966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	236.41
PM7_COSMO_Volue_cubic_ang	249.4
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.8431842354053414
OPENEYE_Name	8-hydroxy-6-methoxy-3,4-dimethyl-isochromen-1-one
SMILES	c1c2c(c(cc1OC)O)c(=O)oc(c2C)C
Canonical_SMILES	COc1cc(O)c2c(c1)c(C)c(oc2=O)C
InChI	1/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3
InChI_3D	1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3
AuxInfo	1/0/N:10,11,12,1,2,7,9,5,3,6,4,8,15,13,16,14/rA:28nCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s7;s9;;d8;s8s9;s6;s5s12;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;/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;2.5998,-1.5032,0;4.3408,-.5059,0;-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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;
Duplicates	ChEBI8306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8306.sdf