CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28220_p7_t0 (8094)

Formula C₁₀H₁₅N₂O₃

MW 211.24

InChIKey JJJLAXLRPLCXNT-NNCPUWRMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.3511

PSA 87.03

MR 56.9579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.4682

PM7_Total_Energy_ev -2682.44445

PM7_Electronic_Energy_ev -15704.18457

PM7_Dipole_Debye 18.32638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.38

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 246.72

PM7_COSMO_Volue_cubic_ang 255.92

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 12.38

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -8.133

PM7_Electronigativity_ev 8.133

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 7.7873427125029435

OPENEYE_Name [4-(2,6-dihydroxy-3-pyridyl)-4-oxo-butyl]-methyl-ammonium

SMILES c1cc(nc(c1C(=O)CCC[NH2+]C)O)O

Canonical_SMILES C[NH2+]CCCC(=O)c1ccc(nc1O)O

InChI 1/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1/fC10H15N2O3/h11,14-15H/q+1

InChI_3D 1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1

AuxInfo 1/1/N:7,9,8,1,2,10,3,6,4,5,12,11,13,14,15/F:m/rA:30nCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;;s6;s8;s9;d4s5;s7s10;d6;s4;s5;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;1.7255,-5.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;1.727,-4.0038,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.2255,-5.0045,0;1.2255,-5.003,0;1.7248,-5.5037,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.227,-4.003,0;-2.1673,1.7489,0;1.7365,2.5001,0;2.227,-4.0045,0;

Duplicates ChEBI28220_p7_t0;ChEBI66944_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.sdf

Formula	C₁₀H₁₅N₂O₃
MW	211.24
InChIKey	JJJLAXLRPLCXNT-NNCPUWRMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.3511
PSA	87.03
MR	56.9579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.4682
PM7_Total_Energy_ev	-2682.44445
PM7_Electronic_Energy_ev	-15704.18457
PM7_Dipole_Debye	18.32638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.38
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	246.72
PM7_COSMO_Volue_cubic_ang	255.92
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	12.38
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-8.133
PM7_Electronigativity_ev	8.133
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	7.7873427125029435
OPENEYE_Name	[4-(2,6-dihydroxy-3-pyridyl)-4-oxo-butyl]-methyl-ammonium
SMILES	c1cc(nc(c1C(=O)CCC[NH2+]C)O)O
Canonical_SMILES	C[NH2+]CCCC(=O)c1ccc(nc1O)O
InChI	1/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1/fC10H15N2O3/h11,14-15H/q+1
InChI_3D	1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1
AuxInfo	1/1/N:7,9,8,1,2,10,3,6,4,5,12,11,13,14,15/F:m/rA:30nCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;;s6;s8;s9;d4s5;s7s10;d6;s4;s5;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;1.7255,-5.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;1.727,-4.0038,0;2.5995,.495,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.2255,-5.0045,0;1.2255,-5.003,0;1.7248,-5.5037,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.227,-4.003,0;-2.1673,1.7489,0;1.7365,2.5001,0;2.227,-4.0045,0;
Duplicates	ChEBI28220_p7_t0;ChEBI66944_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p7_t0.sdf