CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39355 (12721)

Formula C₈H₁₄O₂

MW 142.2

InChIKey SFHVXKNMCGSLAR-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7532

PSA 37.3

MR 39.7078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.00489

PM7_Total_Energy_ev -1762.52646

PM7_Electronic_Energy_ev -9504.40092

PM7_Dipole_Debye 2.37194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev 0.949

PM7_COSMO_Area_square_ang 179.8

PM7_COSMO_Volue_cubic_ang 193.33

PM7_Electron_Affinity_ev -0.949

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 11.241

PM7_Global_Hardness_ev 5.6205

PM7_Global_Softness_ev 0.17792011386887288

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.405125

PM7_Electrophilicity_ev 1.9413675162352104

OPENEYE_Name 2,2,3,3-tetramethylcyclopropanecarboxylic acid

SMILES C(=O)(C1C(C1(C)C)(C)C)O

Canonical_SMILES OC(=O)C1C(C1(C)C)(C)C

InChI 1/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)

AuxInfo 1/1/N:5,6,7,8,2,1,3,4,9,10/E:(1,2,3,4)(7,8)(9,10)/F:5,6,7,8,2,1,3,4,10,9/E:(1,2,3,4)(7,8)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s3;s3;s4;s4;d1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:-1.6449,.5973,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;1.3033,-1.7235,0;-.2663,1.5107,0;1.2663,1.5107,0;-1.8193,1.582,0;-2.4105,-.046,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;-2.8804,.1247,0;

Duplicates ChEBI39355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	SFHVXKNMCGSLAR-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7532
PSA	37.3
MR	39.7078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.00489
PM7_Total_Energy_ev	-1762.52646
PM7_Electronic_Energy_ev	-9504.40092
PM7_Dipole_Debye	2.37194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	0.949
PM7_COSMO_Area_square_ang	179.8
PM7_COSMO_Volue_cubic_ang	193.33
PM7_Electron_Affinity_ev	-0.949
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	11.241
PM7_Global_Hardness_ev	5.6205
PM7_Global_Softness_ev	0.17792011386887288
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.405125
PM7_Electrophilicity_ev	1.9413675162352104
OPENEYE_Name	2,2,3,3-tetramethylcyclopropanecarboxylic acid
SMILES	C(=O)(C1C(C1(C)C)(C)C)O
Canonical_SMILES	OC(=O)C1C(C1(C)C)(C)C
InChI	1/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)
AuxInfo	1/1/N:5,6,7,8,2,1,3,4,9,10/E:(1,2,3,4)(7,8)(9,10)/F:5,6,7,8,2,1,3,4,10,9/E:(1,2,3,4)(7,8)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s3;s3;s4;s4;d1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:-1.6449,.5973,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;1.3033,-1.7235,0;-.2663,1.5107,0;1.2663,1.5107,0;-1.8193,1.582,0;-2.4105,-.046,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;-2.8804,.1247,0;
Duplicates	ChEBI39355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39355.sdf