CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43035 (13197)

Formula C₉H₁₀O₂

MW 150.18

InChIKey YPGCWEMNNLXISK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.48

logP 1.8747

PSA 37.3

MR 42.7938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.34693

PM7_Total_Energy_ev -1831.33203

PM7_Electronic_Energy_ev -9250.75377

PM7_Dipole_Debye 1.82332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 184.57

PM7_COSMO_Volue_cubic_ang 188.76

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 9.771

PM7_Global_Hardness_ev 4.8855

PM7_Global_Softness_ev 0.20468734008801556

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.221375

PM7_Electrophilicity_ev 2.413836071026507

OPENEYE_Name (2~{R})-2-phenylpropanoic acid

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

Canonical_SMILES C[C@H](c1ccccc1)C(=O)O

InChI 1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)(10,11)/F:8,1,2,3,4,5,9,6,7,11,10/E:(3,4)(5,6)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;.866,5.2604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-.866,5.7604,0;

Duplicates ChEBI43035;ChEBI48526_s0;ChEBI48527

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	YPGCWEMNNLXISK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.48
logP	1.8747
PSA	37.3
MR	42.7938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.34693
PM7_Total_Energy_ev	-1831.33203
PM7_Electronic_Energy_ev	-9250.75377
PM7_Dipole_Debye	1.82332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	184.57
PM7_COSMO_Volue_cubic_ang	188.76
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	9.771
PM7_Global_Hardness_ev	4.8855
PM7_Global_Softness_ev	0.20468734008801556
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.221375
PM7_Electrophilicity_ev	2.413836071026507
OPENEYE_Name	(2~{R})-2-phenylpropanoic acid
SMILES	c1ccc(cc1)C(C(=O)O)C
Canonical_SMILES	C[C@H](c1ccccc1)C(=O)O
InChI	1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)(10,11)/F:8,1,2,3,4,5,9,6,7,11,10/E:(3,4)(5,6)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;.866,5.2604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-.866,5.7604,0;
Duplicates	ChEBI43035;ChEBI48526_s0;ChEBI48527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43035.sdf