CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m2_s0_p0 (728)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey OUYCCCASQSFEME-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 1.0469

PSA 83.55

MR 47.5242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.9221

PM7_Total_Energy_ev -2326.29116

PM7_Electronic_Energy_ev -12436.5631

PM7_Dipole_Debye 3.16292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 207.41

PM7_COSMO_Volue_cubic_ang 219.28

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.4596461188466177

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI2645_m2_s0_p0;ChEBI28479_p0;ChEBI32763_s0_p0;ChEBI32776_s0_p0;ChEBI32787_s0_p0;ChEBI192085_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	OUYCCCASQSFEME-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	1.0469
PSA	83.55
MR	47.5242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.9221
PM7_Total_Energy_ev	-2326.29116
PM7_Electronic_Energy_ev	-12436.5631
PM7_Dipole_Debye	3.16292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	207.41
PM7_COSMO_Volue_cubic_ang	219.28
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.4596461188466177
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI2645_m2_s0_p0;ChEBI28479_p0;ChEBI32763_s0_p0;ChEBI32776_s0_p0;ChEBI32787_s0_p0;ChEBI192085_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p0.sdf