CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28126 (8043)

Formula C₁₂H₁₂O₅

MW 236.22

InChIKey FOBNRKTURPWTQX-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.8188

PSA 57.9

MR 61.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.44306

PM7_Total_Energy_ev -3110.56588

PM7_Electronic_Energy_ev -18997.40104

PM7_Dipole_Debye 4.95462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 249.49

PM7_COSMO_Volue_cubic_ang 267.43

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 3.1142281144781143

OPENEYE_Name 5,6,7-trimethoxychromen-2-one

SMILES c1c2c(c(c(c1OC)OC)OC)ccc(=O)o2

Canonical_SMILES COc1cc2oc(=O)ccc2c(c1OC)OC

InChI 1/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

InChI_3D 1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

AuxInfo 1/0/N:10,11,12,7,8,1,2,3,4,9,5,6,13,15,16,17,14/rA:29nCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;d7;s8;;;;d9;s3s9;s4s10;s5s11;s6s12;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates ChEBI28126

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.sdf

Formula	C₁₂H₁₂O₅
MW	236.22
InChIKey	FOBNRKTURPWTQX-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.8188
PSA	57.9
MR	61.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.44306
PM7_Total_Energy_ev	-3110.56588
PM7_Electronic_Energy_ev	-18997.40104
PM7_Dipole_Debye	4.95462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	249.49
PM7_COSMO_Volue_cubic_ang	267.43
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	3.1142281144781143
OPENEYE_Name	5,6,7-trimethoxychromen-2-one
SMILES	c1c2c(c(c(c1OC)OC)OC)ccc(=O)o2
Canonical_SMILES	COc1cc2oc(=O)ccc2c(c1OC)OC
InChI	1/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
InChI_3D	1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
AuxInfo	1/0/N:10,11,12,7,8,1,2,3,4,9,5,6,13,15,16,17,14/rA:29nCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;d7;s8;;;;d9;s3s9;s4s10;s5s11;s6s12;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	ChEBI28126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28126.sdf