CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37375_s0_t0 (12054)

Formula C₇H₁₀O₃

MW 142.15

InChIKey POROIMOHDIEBBO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.8303

PSA 54.37

MR 35.6208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.72886

PM7_Total_Energy_ev -1881.39115

PM7_Electronic_Energy_ev -9169.67112

PM7_Dipole_Debye 6.38693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 164.98

PM7_COSMO_Volue_cubic_ang 166.21

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 10.397

PM7_Global_Hardness_ev 5.1985

PM7_Global_Softness_ev 0.1923631816870251

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.299625

PM7_Electrophilicity_ev 2.8752097960950276

OPENEYE_Name (1~{S})-2-oxocyclohexanecarboxylic acid

SMILES C1(=O)CCCCC1C(=O)O

Canonical_SMILES O=C1CCCC[C@@H]1C(=O)O

InChI 1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:5,4,6,3,7,1,2,8,9,10/E:(9,10)/F:5,4,6,3,7,1,2,8,10,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s2s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:.8675,1.5129,0;3.4578,.6979,0;0,1.0052,0;;.8675,-.4975,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;3.798,-.2424,0;4.1021,1.4627,0;-.4922,.9174,0;-.1729,1.4744,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;4.5943,1.3749,0;

Duplicates ChEBI37375_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.sdf

Formula	C₇H₁₀O₃
MW	142.15
InChIKey	POROIMOHDIEBBO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.8303
PSA	54.37
MR	35.6208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.72886
PM7_Total_Energy_ev	-1881.39115
PM7_Electronic_Energy_ev	-9169.67112
PM7_Dipole_Debye	6.38693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	164.98
PM7_COSMO_Volue_cubic_ang	166.21
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	10.397
PM7_Global_Hardness_ev	5.1985
PM7_Global_Softness_ev	0.1923631816870251
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.299625
PM7_Electrophilicity_ev	2.8752097960950276
OPENEYE_Name	(1~{S})-2-oxocyclohexanecarboxylic acid
SMILES	C1(=O)CCCCC1C(=O)O
Canonical_SMILES	O=C1CCCC[C@@H]1C(=O)O
InChI	1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:5,4,6,3,7,1,2,8,9,10/E:(9,10)/F:5,4,6,3,7,1,2,8,10,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s2s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:.8675,1.5129,0;3.4578,.6979,0;0,1.0052,0;;.8675,-.4975,0;1.735,0,0;1.735,1.0052,0;.8675,2.5129,0;3.798,-.2424,0;4.1021,1.4627,0;-.4922,.9174,0;-.1729,1.4744,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;4.5943,1.3749,0;
Duplicates	ChEBI37375_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t0.sdf