CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189428 (103651)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey MBMKGIRTTXAGCM-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 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP 1.0558

PSA 89.79

MR 51.1795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.06947

PM7_Total_Energy_ev -2621.41072

PM7_Electronic_Energy_ev -13981.14077

PM7_Dipole_Debye 3.9295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 220.22

PM7_COSMO_Volue_cubic_ang 225.99

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.0855

PM7_Electronigativity_ev 4.0855

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.0721676288019863

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

SMILES c1cc(c(cc1NC(C(=O)O)C)O)O

Canonical_SMILES OC(=O)[C@@H](Nc1ccc(c(c1)O)O)C

InChI 1/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,12,13,11,14/E:(13,14)/F:8,1,2,3,9,4,5,6,7,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7313,-1.0052,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7328,-.0038,0;3.2326,-.1399,0;-1.735,2.0001,0;0,3.0104,0;3.2301,-1.872,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7292,-2.5038,0;1.2313,-1.003,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;3.7301,-1.8727,0;

Duplicates ChEBI189428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	MBMKGIRTTXAGCM-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	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	1.0558
PSA	89.79
MR	51.1795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.06947
PM7_Total_Energy_ev	-2621.41072
PM7_Electronic_Energy_ev	-13981.14077
PM7_Dipole_Debye	3.9295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	220.22
PM7_COSMO_Volue_cubic_ang	225.99
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.0855
PM7_Electronigativity_ev	4.0855
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.0721676288019863
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyanilino)propanoic acid
SMILES	c1cc(c(cc1NC(C(=O)O)C)O)O
Canonical_SMILES	OC(=O)[C@@H](Nc1ccc(c(c1)O)O)C
InChI	1/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,12,13,11,14/E:(13,14)/F:8,1,2,3,9,4,5,6,7,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s9;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7313,-1.0052,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7328,-.0038,0;3.2326,-.1399,0;-1.735,2.0001,0;0,3.0104,0;3.2301,-1.872,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7292,-2.5038,0;1.2313,-1.003,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;3.7301,-1.8727,0;
Duplicates	ChEBI189428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189428.sdf