CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3396_m2_p7 (1229)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey WTDRDQBEARUVNC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP -0.6646

PSA 105.4

MR 50.8049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.33844

PM7_Total_Energy_ev -2620.41522

PM7_Electronic_Energy_ev -14142.39722

PM7_Dipole_Debye 11.28461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 216.79

PM7_COSMO_Volue_cubic_ang 227.42

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.460667306590258

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

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]

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/h10H

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)/p+1/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:m/E:m/rA:25cCCCCCCCCCN+OOOO-HHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s10;/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;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates ChEBI3396_m2_p7;ChEBI15765_p7;ChEBI49168_s0_p7;ChEBI49169_p7;ChEBI57504;ChEBI67012_p7;ChEBI149689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	WTDRDQBEARUVNC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	-0.6646
PSA	105.4
MR	50.8049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.33844
PM7_Total_Energy_ev	-2620.41522
PM7_Electronic_Energy_ev	-14142.39722
PM7_Dipole_Debye	11.28461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	216.79
PM7_COSMO_Volue_cubic_ang	227.42
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.460667306590258
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:25cCCCCCCCCCN+OOOO-HHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s10;/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;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	ChEBI3396_m2_p7;ChEBI15765_p7;ChEBI49168_s0_p7;ChEBI49169_p7;ChEBI57504;ChEBI67012_p7;ChEBI149689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3396_m2_p7.sdf