CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m2_s0_p7 (729)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey OUYCCCASQSFEME-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.3702

PSA 85.17

MR 48.7819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.50158

PM7_Total_Energy_ev -2325.40693

PM7_Electronic_Energy_ev -12304.21901

PM7_Dipole_Debye 10.84066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 207.47

PM7_COSMO_Volue_cubic_ang 215.64

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.9678141969627245

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

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/h10H

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)/p+1/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:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;-1.5,-2,0;

Duplicates ChEBI2645_m2_s0_p7;ChEBI28479_p7;ChEBI32759_s0_p7;ChEBI32760_p7;ChEBI32761_p7;ChEBI32763_s0_p7;ChEBI32773_p7;ChEBI32774_p7;ChEBI32776_s0_p7;ChEBI32777_s0_p7;ChEBI32783_s0_p7;ChEBI32784_s0_p7;ChEBI32785_s0_p7;ChEBI32787_s0_p7;ChEBI53696_m1_p7;ChEBI58315;ChEBI58570;ChEBI192085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	OUYCCCASQSFEME-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.3702
PSA	85.17
MR	48.7819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.50158
PM7_Total_Energy_ev	-2325.40693
PM7_Electronic_Energy_ev	-12304.21901
PM7_Dipole_Debye	10.84066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	207.47
PM7_COSMO_Volue_cubic_ang	215.64
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.9678141969627245
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;-1.5,-2,0;
Duplicates	ChEBI2645_m2_s0_p7;ChEBI28479_p7;ChEBI32759_s0_p7;ChEBI32760_p7;ChEBI32761_p7;ChEBI32763_s0_p7;ChEBI32773_p7;ChEBI32774_p7;ChEBI32776_s0_p7;ChEBI32777_s0_p7;ChEBI32783_s0_p7;ChEBI32784_s0_p7;ChEBI32785_s0_p7;ChEBI32787_s0_p7;ChEBI53696_m1_p7;ChEBI58315;ChEBI58570;ChEBI192085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m2_s0_p7.sdf