CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28184 (8076)

Formula C₁₁H₁₀O₃

MW 190.2

InChIKey LIFAQMGORKPVDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.1917

PSA 39.44

MR 53.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.23141

PM7_Total_Energy_ev -2371.22398

PM7_Electronic_Energy_ev -12853.60118

PM7_Dipole_Debye 4.5851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 219.27

PM7_COSMO_Volue_cubic_ang 221.35

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.1560237795370036

OPENEYE_Name 7-ethoxychromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OCC

Canonical_SMILES CCOc1cc2oc(=O)ccc2cc1

InChI 1/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3

InChI_3D 1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3

AuxInfo 1/0/N:10,11,1,7,2,8,3,4,6,5,9,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;d9;s5s9;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;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;-2.5966,.4979,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.3453,.0657,0;-2.8479,.9302,0;-3.0288,.2466,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates ChEBI28184

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.sdf

Formula	C₁₁H₁₀O₃
MW	190.2
InChIKey	LIFAQMGORKPVDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.1917
PSA	39.44
MR	53.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.23141
PM7_Total_Energy_ev	-2371.22398
PM7_Electronic_Energy_ev	-12853.60118
PM7_Dipole_Debye	4.5851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	219.27
PM7_COSMO_Volue_cubic_ang	221.35
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.1560237795370036
OPENEYE_Name	7-ethoxychromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OCC
Canonical_SMILES	CCOc1cc2oc(=O)ccc2cc1
InChI	1/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
InChI_3D	1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
AuxInfo	1/0/N:10,11,1,7,2,8,3,4,6,5,9,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;d9;s5s9;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;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;-2.5966,.4979,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.3453,.0657,0;-2.8479,.9302,0;-3.0288,.2466,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	ChEBI28184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28184.sdf