CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1868_s0 (408)

Formula C₉H₁₀O₃

MW 166.18

InChIKey ZHMMPVANGNPCBW-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 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.5803

PSA 57.53

MR 44.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.71294

PM7_Total_Energy_ev -2126.75619

PM7_Electronic_Energy_ev -10792.76648

PM7_Dipole_Debye 1.67655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 194.5

PM7_COSMO_Volue_cubic_ang 199.8

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 2.3901916439847577

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)propanoic acid

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

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)O)C

InChI 1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,11,10,12/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,9,5,6,7,11,12,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;.866,-3.75,0;

Duplicates ChEBI1868_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	ZHMMPVANGNPCBW-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	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.5803
PSA	57.53
MR	44.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.71294
PM7_Total_Energy_ev	-2126.75619
PM7_Electronic_Energy_ev	-10792.76648
PM7_Dipole_Debye	1.67655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	194.5
PM7_COSMO_Volue_cubic_ang	199.8
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	2.3901916439847577
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)O)C
InChI	1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,11,10,12/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,9,5,6,7,11,12,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;1,-1.75,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;.866,-3.75,0;
Duplicates	ChEBI1868_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1868_s0.sdf