CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194898 (108086)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey VLMNACSEESRUAK-NDKGDYFDNA-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.9532

PSA 50.44

MR 56.0693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.3123

PM7_Total_Energy_ev -2494.35524

PM7_Electronic_Energy_ev -13872.10307

PM7_Dipole_Debye 2.34938

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 230.81

PM7_COSMO_Volue_cubic_ang 236.93

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7671961630695443

OPENEYE_Name 2-methyl-5-phenyl-furan-3-carboxylic acid

SMILES c1ccc(cc1)c2cc(c(o2)C)C(=O)O

Canonical_SMILES OC(=O)c1cc(oc1C)c1ccccc1

InChI 1/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,5,6,10,7,8,9,11,13,15,14/E:(3,4)(5,6)(13,14)/F:12,1,2,3,4,5,6,10,7,8,9,11,15,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s8;s10;d11;s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.8764,-1.1113,0;

Duplicates ChEBI194898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	VLMNACSEESRUAK-NDKGDYFDNA-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.9532
PSA	50.44
MR	56.0693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.3123
PM7_Total_Energy_ev	-2494.35524
PM7_Electronic_Energy_ev	-13872.10307
PM7_Dipole_Debye	2.34938
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	230.81
PM7_COSMO_Volue_cubic_ang	236.93
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7671961630695443
OPENEYE_Name	2-methyl-5-phenyl-furan-3-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c(o2)C)C(=O)O
Canonical_SMILES	OC(=O)c1cc(oc1C)c1ccccc1
InChI	1/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,5,6,10,7,8,9,11,13,15,14/E:(3,4)(5,6)(13,14)/F:12,1,2,3,4,5,6,10,7,8,9,11,15,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s8;s10;d11;s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.8764,-1.1113,0;
Duplicates	ChEBI194898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194898.sdf