CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183605 (98410)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey ZYRLZLIMDGNMHZ-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.2939

PSA 59.67

MR 55.1038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.69648

PM7_Total_Energy_ev -2666.29002

PM7_Electronic_Energy_ev -14797.57449

PM7_Dipole_Debye 5.64431

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 225.9

PM7_COSMO_Volue_cubic_ang 232.85

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 3.1213453645581843

OPENEYE_Name 6-(hydroxymethyl)-7-methoxy-chromen-2-one

SMILES c1c2c(cc(c1CO)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1CO

InChI 1/C11H10O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-5,12H,6H2,1H3

InChI_3D 1S/C11H10O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-5,12H,6H2,1H3

AuxInfo 1/0/N:10,7,8,1,2,11,3,4,6,5,9,14,12,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;s4;d9;s5s9;s11;s6s10;s1;s2;s7;s8;s10;s10;s10;s11;s11;s14;/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;-.8705,2.5031,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.7306,-1.0025,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;

Duplicates ChEBI183605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	ZYRLZLIMDGNMHZ-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.2939
PSA	59.67
MR	55.1038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.69648
PM7_Total_Energy_ev	-2666.29002
PM7_Electronic_Energy_ev	-14797.57449
PM7_Dipole_Debye	5.64431
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	225.9
PM7_COSMO_Volue_cubic_ang	232.85
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	3.1213453645581843
OPENEYE_Name	6-(hydroxymethyl)-7-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1CO)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1CO
InChI	1/C11H10O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-5,12H,6H2,1H3
InChI_3D	1S/C11H10O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-5,12H,6H2,1H3
AuxInfo	1/0/N:10,7,8,1,2,11,3,4,6,5,9,14,12,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;s4;d9;s5s9;s11;s6s10;s1;s2;s7;s8;s10;s10;s10;s11;s11;s14;/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;-.8705,2.5031,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.7306,-1.0025,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;
Duplicates	ChEBI183605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183605.sdf