CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28220_p0_t0 (8093)

Formula C₁₀H₁₄N₂O₃

MW 210.23

InChIKey JJJLAXLRPLCXNT-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.066

PSA 82.45

MR 55.7002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.59958

PM7_Total_Energy_ev -2675.26376

PM7_Electronic_Energy_ev -15680.03551

PM7_Dipole_Debye 3.39075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 241.09

PM7_COSMO_Volue_cubic_ang 252.6

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.9508833538840937

OPENEYE_Name 1-(2,6-dihydroxy-3-pyridyl)-4-(methylamino)butan-1-one

SMILES c1cc(nc(c1C(=O)CCCNC)O)O

Canonical_SMILES CNCCCC(=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)/f/h14-15H

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)

AuxInfo 1/1/N:7,9,8,1,2,10,3,6,4,5,12,11,13,14,15/F:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,2.0104,0;5.1998,1.9912,0;1.7313,-1.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;6.3157,1.9226,0;5.8145,1.0573,0;6.4977,1.2393,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.0837,1.9258,0;4.5824,1.0591,0;5.2005,2.4912,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI28220_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.sdf

Formula	C₁₀H₁₄N₂O₃
MW	210.23
InChIKey	JJJLAXLRPLCXNT-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.066
PSA	82.45
MR	55.7002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.59958
PM7_Total_Energy_ev	-2675.26376
PM7_Electronic_Energy_ev	-15680.03551
PM7_Dipole_Debye	3.39075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	241.09
PM7_COSMO_Volue_cubic_ang	252.6
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.9508833538840937
OPENEYE_Name	1-(2,6-dihydroxy-3-pyridyl)-4-(methylamino)butan-1-one
SMILES	c1cc(nc(c1C(=O)CCCNC)O)O
Canonical_SMILES	CNCCCC(=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)/f/h14-15H
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)
AuxInfo	1/1/N:7,9,8,1,2,10,3,6,4,5,12,11,13,14,15/F:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,2.0104,0;5.1998,1.9912,0;1.7313,-1.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;6.3157,1.9226,0;5.8145,1.0573,0;6.4977,1.2393,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.0837,1.9258,0;4.5824,1.0591,0;5.2005,2.4912,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI28220_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28220_p0_t0.sdf