CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3396_m2_p0 (1228)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey WTDRDQBEARUVNC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.68

logP 0.7525

PSA 103.78

MR 49.5472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.2123

PM7_Total_Energy_ev -2621.44599

PM7_Electronic_Energy_ev -14288.99679

PM7_Dipole_Debye 2.89052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 216.28

PM7_COSMO_Volue_cubic_ang 230.25

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.489810205495267

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

SMILES c1cc(c(cc1CC(C(=O)O)N)O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)O)O)N

InChI 1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,10,12,13,11,14/E:(13,14)/F:1,2,8,3,4,9,5,6,7,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;0,3.0104,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;2.345,-2.6697,0;

Duplicates ChEBI3396_m2_p0;ChEBI15765_p0;ChEBI49168_s0_p0;ChEBI49169_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	WTDRDQBEARUVNC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.68
logP	0.7525
PSA	103.78
MR	49.5472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.2123
PM7_Total_Energy_ev	-2621.44599
PM7_Electronic_Energy_ev	-14288.99679
PM7_Dipole_Debye	2.89052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	216.28
PM7_COSMO_Volue_cubic_ang	230.25
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.489810205495267
OPENEYE_Name	(2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
InChI	1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,10,12,13,11,14/E:(13,14)/F:1,2,8,3,4,9,5,6,7,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;0,3.0104,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;2.345,-2.6697,0;
Duplicates	ChEBI3396_m2_p0;ChEBI15765_p0;ChEBI49168_s0_p0;ChEBI49169_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p0.sdf