CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195154 (108351)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey NWWAPYOVUAEIJB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

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 2.01

logP 2.5837

PSA 50.44

MR 49.9033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.93623

PM7_Total_Energy_ev -2303.62392

PM7_Electronic_Energy_ev -13054.32769

PM7_Dipole_Debye 2.94273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 220.5

PM7_COSMO_Volue_cubic_ang 232.87

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.3538021962975133

OPENEYE_Name 5-~{tert}-butyl-2-methyl-furan-3-carboxylic acid

SMILES c1c(c(oc1C(C)(C)C)C)C(=O)O

Canonical_SMILES OC(=O)c1cc(oc1C)C(C)(C)C

InChI 1/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)

AuxInfo 1/1/N:6,7,8,9,1,4,2,3,5,10,11,13,12/E:(2,3,4)(11,12)/F:6,7,8,9,1,4,2,3,5,10,13,11,12/E:(2,3,4)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s2;s4;;;;s3s7s8s9;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.8764,-1.1113,0;

Duplicates ChEBI195154

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	NWWAPYOVUAEIJB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
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	2.01
logP	2.5837
PSA	50.44
MR	49.9033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.93623
PM7_Total_Energy_ev	-2303.62392
PM7_Electronic_Energy_ev	-13054.32769
PM7_Dipole_Debye	2.94273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	220.5
PM7_COSMO_Volue_cubic_ang	232.87
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.3538021962975133
OPENEYE_Name	5-~{tert}-butyl-2-methyl-furan-3-carboxylic acid
SMILES	c1c(c(oc1C(C)(C)C)C)C(=O)O
Canonical_SMILES	OC(=O)c1cc(oc1C)C(C)(C)C
InChI	1/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)
AuxInfo	1/1/N:6,7,8,9,1,4,2,3,5,10,11,13,12/E:(2,3,4)(11,12)/F:6,7,8,9,1,4,2,3,5,10,13,11,12/E:(2,3,4)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s2;s4;;;;s3s7s8s9;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.8764,-1.1113,0;
Duplicates	ChEBI195154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195154.sdf