CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17488 (6414)

Formula C₁₀H₈O₄

MW 192.17

InChIKey RODXRVNMMDRFIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

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 0.91

logP 1.5072

PSA 59.67

MR 50.999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.00711

PM7_Total_Energy_ev -2516.31634

PM7_Electronic_Energy_ev -13238.63826

PM7_Dipole_Debye 4.56621

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 206.3

PM7_COSMO_Volue_cubic_ang 210.11

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.3201326654717707

OPENEYE_Name 7-hydroxy-6-methoxy-chromen-2-one

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

Canonical_SMILES COc1cc2ccc(=O)oc2cc1O

InChI 1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

InChI_3D 1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

AuxInfo 1/0/N:10,7,8,1,2,3,6,4,5,9,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;d9;s4s9;s6;s5s10;s1;s2;s7;s8;s10;s10;s10;s13;/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;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;

Duplicates ChEBI17488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	RODXRVNMMDRFIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
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	0.91
logP	1.5072
PSA	59.67
MR	50.999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.00711
PM7_Total_Energy_ev	-2516.31634
PM7_Electronic_Energy_ev	-13238.63826
PM7_Dipole_Debye	4.56621
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	206.3
PM7_COSMO_Volue_cubic_ang	210.11
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.3201326654717707
OPENEYE_Name	7-hydroxy-6-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1OC)O)oc(=O)cc2
Canonical_SMILES	COc1cc2ccc(=O)oc2cc1O
InChI	1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChI_3D	1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
AuxInfo	1/0/N:10,7,8,1,2,3,6,4,5,9,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;d9;s4s9;s6;s5s10;s1;s2;s7;s8;s10;s10;s10;s13;/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;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;
Duplicates	ChEBI17488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17488.sdf