CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191038_s0 (104900)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey COQHFALLBPGIMO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 2.08

logP 3.0925

PSA 54.37

MR 73.8023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.34236

PM7_Total_Energy_ev -3066.60977

PM7_Electronic_Energy_ev -21142.20641

PM7_Dipole_Debye 4.88608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 271.97

PM7_COSMO_Volue_cubic_ang 316.95

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 2.910094631142824

OPENEYE_Name (2~{R})-2-[(1~{S})-5-benzoylcyclohexa-2,4-dien-1-yl]propanoic acid

SMILES c1ccc(cc1)C(=O)C2=CC=CC(C2)C(C(=O)O)C

Canonical_SMILES C[C@H]([C@@H]1C=CC=C(C1)C(=O)c1ccccc1)C(=O)O

InChI 1/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,19)/t11-,13-/m1/s1

AuxInfo 1/1/N:15,1,2,3,7,4,5,9,8,13,16,6,14,10,11,12,17,18,19/E:(3,4)(6,7)(18,19)/F:15,1,2,3,7,4,5,9,8,13,16,6,14,10,11,12,17,19,18/E:(3,4)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s6s10;;s10;s9s13;;s12s14s15;d11;d12;s12;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2507,3.8855,0;-2.3801,3.3829,0;-3.2566,4.8906,0;-1.5155,3.8854,0;0,3.0104,0;-2.7342,7.3728,0;-1.5126,4.8854,0;-2.3832,5.388,0;-4.1425,7.5016,0;-3.5028,6.733,0;.866,3.5104,0;-1.7959,7.0271,0;-2.904,8.3583,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,3.6342,0;-2.3794,2.8829,0;-3.6896,5.1406,0;-1.3412,5.3551,0;-1.0204,4.7977,0;-2.061,5.7704,0;-3.7583,7.8215,0;-4.5268,7.1817,0;-4.4624,7.8859,0;-3.8871,6.4131,0;-2.5197,8.6782,0;

Duplicates ChEBI191038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	COQHFALLBPGIMO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	2.08
logP	3.0925
PSA	54.37
MR	73.8023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.34236
PM7_Total_Energy_ev	-3066.60977
PM7_Electronic_Energy_ev	-21142.20641
PM7_Dipole_Debye	4.88608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	271.97
PM7_COSMO_Volue_cubic_ang	316.95
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	2.910094631142824
OPENEYE_Name	(2~{R})-2-[(1~{S})-5-benzoylcyclohexa-2,4-dien-1-yl]propanoic acid
SMILES	c1ccc(cc1)C(=O)C2=CC=CC(C2)C(C(=O)O)C
Canonical_SMILES	C[C@H]([C@@H]1C=CC=C(C1)C(=O)c1ccccc1)C(=O)O
InChI	1/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,19)/t11-,13-/m1/s1
AuxInfo	1/1/N:15,1,2,3,7,4,5,9,8,13,16,6,14,10,11,12,17,18,19/E:(3,4)(6,7)(18,19)/F:15,1,2,3,7,4,5,9,8,13,16,6,14,10,11,12,17,19,18/E:(3,4)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s6s10;;s10;s9s13;;s12s14s15;d11;d12;s12;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2507,3.8855,0;-2.3801,3.3829,0;-3.2566,4.8906,0;-1.5155,3.8854,0;0,3.0104,0;-2.7342,7.3728,0;-1.5126,4.8854,0;-2.3832,5.388,0;-4.1425,7.5016,0;-3.5028,6.733,0;.866,3.5104,0;-1.7959,7.0271,0;-2.904,8.3583,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,3.6342,0;-2.3794,2.8829,0;-3.6896,5.1406,0;-1.3412,5.3551,0;-1.0204,4.7977,0;-2.061,5.7704,0;-3.7583,7.8215,0;-4.5268,7.1817,0;-4.4624,7.8859,0;-3.8871,6.4131,0;-2.5197,8.6782,0;
Duplicates	ChEBI191038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191038_s0.sdf