CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195575_s0 (108611)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey ILTCAPLRBIEGDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.38

PSA 63.6

MR 65.1538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.39203

PM7_Total_Energy_ev -3089.07066

PM7_Electronic_Energy_ev -19878.16655

PM7_Dipole_Debye 5.18788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 264.52

PM7_COSMO_Volue_cubic_ang 294.94

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 2.7475112251276173

OPENEYE_Name benzyl (1~{R})-1-hydroxy-6-oxo-cyclohex-2-ene-1-carboxylate

SMILES c1ccc(cc1)COC(=O)C2(C=CCCC2=O)O

Canonical_SMILES O=C([C@@]1(O)C=CCCC1=O)OCc1ccccc1

InChI 1/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2

InChI_3D 1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,11,7,4,5,12,8,14,6,9,10,13,15,16,17,18/E:(2,3)(6,7)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s9s11;s8s9s10;s6;d9;d10;s13;s10s14;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.7656,6.8506,0;.1236,6.0839,0;-1.2135,7.2036,0;-.866,4.5104,0;.4282,7.7919,0;-.5614,7.9684,0;-.866,6.2604,0;0,3.0104,0;-2.198,7.3792,0;-1.7321,4.0104,0;-1.8505,6.0848,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2579,6.7628,0;.2943,5.614,0;.4297,8.2919,0;.9209,7.8769,0;-.9929,8.221,0;-.3885,8.4376,0;-.5,3.0104,0;.5,3.0104,0;-2.0206,5.6146,0;

Duplicates ChEBI195575_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	ILTCAPLRBIEGDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.38
PSA	63.6
MR	65.1538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.39203
PM7_Total_Energy_ev	-3089.07066
PM7_Electronic_Energy_ev	-19878.16655
PM7_Dipole_Debye	5.18788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	264.52
PM7_COSMO_Volue_cubic_ang	294.94
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	2.7475112251276173
OPENEYE_Name	benzyl (1~{R})-1-hydroxy-6-oxo-cyclohex-2-ene-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2(C=CCCC2=O)O
Canonical_SMILES	O=C([C@@]1(O)C=CCCC1=O)OCc1ccccc1
InChI	1/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2
InChI_3D	1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,11,7,4,5,12,8,14,6,9,10,13,15,16,17,18/E:(2,3)(6,7)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s9s11;s8s9s10;s6;d9;d10;s13;s10s14;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.7656,6.8506,0;.1236,6.0839,0;-1.2135,7.2036,0;-.866,4.5104,0;.4282,7.7919,0;-.5614,7.9684,0;-.866,6.2604,0;0,3.0104,0;-2.198,7.3792,0;-1.7321,4.0104,0;-1.8505,6.0848,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2579,6.7628,0;.2943,5.614,0;.4297,8.2919,0;.9209,7.8769,0;-.9929,8.221,0;-.3885,8.4376,0;-.5,3.0104,0;.5,3.0104,0;-2.0206,5.6146,0;
Duplicates	ChEBI195575_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195575_s0.sdf