CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9055 (4081)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey GUAFOGOEJLSQBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.8102

PSA 48.67

MR 55.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.81116

PM7_Total_Energy_ev -2665.815

PM7_Electronic_Energy_ev -14935.61675

PM7_Dipole_Debye 4.87328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 226.43

PM7_COSMO_Volue_cubic_ang 233.89

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.1564739761633067

OPENEYE_Name 6,7-dimethoxychromen-2-one

SMILES c1c2c(cc(c1OC)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1OC

InChI 1/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

InChI_3D 1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

AuxInfo 1/0/N:10,11,7,8,1,2,3,4,5,6,9,12,14,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;;d9;s4s9;s5s10;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI9055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	GUAFOGOEJLSQBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.8102
PSA	48.67
MR	55.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.81116
PM7_Total_Energy_ev	-2665.815
PM7_Electronic_Energy_ev	-14935.61675
PM7_Dipole_Debye	4.87328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	226.43
PM7_COSMO_Volue_cubic_ang	233.89
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.1564739761633067
OPENEYE_Name	6,7-dimethoxychromen-2-one
SMILES	c1c2c(cc(c1OC)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1OC
InChI	1/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChI_3D	1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
AuxInfo	1/0/N:10,11,7,8,1,2,3,4,5,6,9,12,14,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;;d9;s4s9;s5s10;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI9055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9055.sdf