CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192583 (106139)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey WRPFBSLWEKZESU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

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 1.82

logP 2.6604

PSA 59.67

MR 68.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.28462

PM7_Total_Energy_ev -3034.55519

PM7_Electronic_Energy_ev -18798.12613

PM7_Dipole_Debye 2.5917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 248.28

PM7_COSMO_Volue_cubic_ang 264.16

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.985309594829729

OPENEYE_Name 3-hydroxy-4-methoxy-xanthen-9-one

SMILES c1ccc2c(c1)c(=O)c3ccc(c(c3o2)OC)O

Canonical_SMILES COc1c(O)ccc2c1oc1ccccc1c2=O

InChI 1/C14H10O4/c1-17-14-10(15)7-6-9-12(16)8-4-2-3-5-11(8)18-13(9)14/h2-7,15H,1H3

InChI_3D 1S/C14H10O4/c1-17-14-10(15)7-6-9-12(16)8-4-2-3-5-11(8)18-13(9)14/h2-7,15H,1H3

AuxInfo 1/0/N:14,1,2,3,5,4,6,7,8,11,9,13,10,12,17,15,18,16/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;d8;s6;s10d11;s7s8;;d13;s9s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4746,-3.0059,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;6.5146,-1.2566,0;

Duplicates ChEBI192583

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	WRPFBSLWEKZESU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
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	1.82
logP	2.6604
PSA	59.67
MR	68.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.28462
PM7_Total_Energy_ev	-3034.55519
PM7_Electronic_Energy_ev	-18798.12613
PM7_Dipole_Debye	2.5917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	248.28
PM7_COSMO_Volue_cubic_ang	264.16
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.985309594829729
OPENEYE_Name	3-hydroxy-4-methoxy-xanthen-9-one
SMILES	c1ccc2c(c1)c(=O)c3ccc(c(c3o2)OC)O
Canonical_SMILES	COc1c(O)ccc2c1oc1ccccc1c2=O
InChI	1/C14H10O4/c1-17-14-10(15)7-6-9-12(16)8-4-2-3-5-11(8)18-13(9)14/h2-7,15H,1H3
InChI_3D	1S/C14H10O4/c1-17-14-10(15)7-6-9-12(16)8-4-2-3-5-11(8)18-13(9)14/h2-7,15H,1H3
AuxInfo	1/0/N:14,1,2,3,5,4,6,7,8,11,9,13,10,12,17,15,18,16/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;d8;s6;s10d11;s7s8;;d13;s9s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4746,-3.0059,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;6.5146,-1.2566,0;
Duplicates	ChEBI192583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192583.sdf