CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107813_s0_p7 (8360)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey WRFPVMFCRNYQNR-KZFATGLANA-N

Entry_Date 2023-09-01

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 -95.42621

PM7_Total_Energy_ev -2325.46957

PM7_Electronic_Energy_ev -12616.2741

PM7_Dipole_Debye 12.47269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 203.73

PM7_COSMO_Volue_cubic_ang 212.16

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.9110673575129535

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

SMILES c1ccc(c(c1)CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@@H](Cc1ccccc1O)[NH3+]

InChI 1/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/f/h10H

InChI_3D 1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/p+1/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,9,6,7,10,12,11,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;0,3.0104,0;4.0999,1.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;-.433,3.2604,0;3.9037,3.2437,0;

Duplicates CHEMBL107813_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	WRFPVMFCRNYQNR-KZFATGLANA-N
Entry_Date	2023-09-01
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	-95.42621
PM7_Total_Energy_ev	-2325.46957
PM7_Electronic_Energy_ev	-12616.2741
PM7_Dipole_Debye	12.47269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	203.73
PM7_COSMO_Volue_cubic_ang	212.16
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.9110673575129535
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(2-hydroxyphenyl)propanoate
SMILES	c1ccc(c(c1)CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccccc1O)[NH3+]
InChI	1/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/f/h10H
InChI_3D	1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/p+1/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,9,6,7,10,12,11,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;0,3.0104,0;4.0999,1.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;-.433,3.2604,0;3.9037,3.2437,0;
Duplicates	CHEMBL107813_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p7.sdf