CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181128 (96803)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey RURHILYUWQEGOS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

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 2.01

logP 2.0928

PSA 37.3

MR 48.0778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.50689

PM7_Total_Energy_ev -1953.83443

PM7_Electronic_Energy_ev -9705.88721

PM7_Dipole_Debye 3.09406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 205.82

PM7_COSMO_Volue_cubic_ang 204.44

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 3.0834350466213882

OPENEYE_Name (~{E})-3-(p-tolyl)prop-2-enoic acid

SMILES c1cc(ccc1C=CC(=O)O)C

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)C

InChI 1/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+

AuxInfo 1/1/N:10,3,4,1,2,7,8,6,5,9,11,12/E:(2,3)(4,5)(11,12)/F:10,3,4,1,2,7,8,6,5,9,12,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;d9;s9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;0,-3,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.7321,-3.5,0;

Duplicates ChEBI181128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	RURHILYUWQEGOS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
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	2.01
logP	2.0928
PSA	37.3
MR	48.0778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.50689
PM7_Total_Energy_ev	-1953.83443
PM7_Electronic_Energy_ev	-9705.88721
PM7_Dipole_Debye	3.09406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	205.82
PM7_COSMO_Volue_cubic_ang	204.44
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	3.0834350466213882
OPENEYE_Name	(~{E})-3-(p-tolyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)C
InChI	1/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
AuxInfo	1/1/N:10,3,4,1,2,7,8,6,5,9,11,12/E:(2,3)(4,5)(11,12)/F:10,3,4,1,2,7,8,6,5,9,12,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;d9;s9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;0,-3,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.7321,-3.5,0;
Duplicates	ChEBI181128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181128.sdf