CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194852 (108037)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey CASZQQKUMVLKBY-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 -78.52671

PM7_Total_Energy_ev -2494.25962

PM7_Electronic_Energy_ev -14156.70238

PM7_Dipole_Debye 2.70885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 228.23

PM7_COSMO_Volue_cubic_ang 236.05

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.8643823459149544

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

SMILES c1ccc(cc1)c2c(cc(o2)C)C(=O)O

Canonical_SMILES Cc1cc(c(o1)c1ccccc1)C(=O)O

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

InChI_3D 1S/C12H10O3/c1-8-7-10(12(13)14)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;s7d8;d6;s8;s10;d11;s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;;2.9784,1.4902,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;1.5883,-.8097,0;-1.9711,1.4919,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;-.2944,-.4041,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;2.8764,-1.1113,0;

Duplicates ChEBI194852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	CASZQQKUMVLKBY-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	-78.52671
PM7_Total_Energy_ev	-2494.25962
PM7_Electronic_Energy_ev	-14156.70238
PM7_Dipole_Debye	2.70885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	228.23
PM7_COSMO_Volue_cubic_ang	236.05
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.8643823459149544
OPENEYE_Name	5-methyl-2-phenyl-furan-3-carboxylic acid
SMILES	c1ccc(cc1)c2c(cc(o2)C)C(=O)O
Canonical_SMILES	Cc1cc(c(o1)c1ccccc1)C(=O)O
InChI	1/C12H10O3/c1-8-7-10(12(13)14)11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O3/c1-8-7-10(12(13)14)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;s7d8;d6;s8;s10;d11;s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;;2.9784,1.4902,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;1.5883,-.8097,0;-1.9711,1.4919,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;-.2944,-.4041,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;2.8764,-1.1113,0;
Duplicates	ChEBI194852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194852.sdf