CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37754_p0_t0 (12150)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey UMLOUOBDBGOHHR-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.3604

PSA 62.22

MR 53.6772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.47477

PM7_Total_Energy_ev -2379.84441

PM7_Electronic_Energy_ev -13197.24623

PM7_Dipole_Debye 1.54117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 239.82

PM7_COSMO_Volue_cubic_ang 242.96

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.0940693902439023

OPENEYE_Name 1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one

SMILES c1cc(ncc1C(=O)CCCNC)O

Canonical_SMILES CNCCCC(=O)c1ccc(nc1)O

InChI 1/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/f/h14H

InChI_3D 1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)

AuxInfo 1/1/N:7,9,8,1,2,10,3,4,6,5,12,11,13,14/F:m/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;s6;s8;s9;s3d5;s7s10;d6;s5;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;5.2012,2.9912,0;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;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.7012,2.9905,0;4.7012,2.9919,0;5.202,3.4912,0;2.3502,.9284,0;2.8489,.0616,0;3.7157,.5604,0;3.2169,1.4271,0;4.5824,1.0591,0;4.0837,1.9258,0;5.6324,1.7406,0;-2.1673,1.7489,0;

Duplicates ChEBI37754_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	UMLOUOBDBGOHHR-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.3604
PSA	62.22
MR	53.6772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.47477
PM7_Total_Energy_ev	-2379.84441
PM7_Electronic_Energy_ev	-13197.24623
PM7_Dipole_Debye	1.54117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	239.82
PM7_COSMO_Volue_cubic_ang	242.96
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.0940693902439023
OPENEYE_Name	1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one
SMILES	c1cc(ncc1C(=O)CCCNC)O
Canonical_SMILES	CNCCCC(=O)c1ccc(nc1)O
InChI	1/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/f/h14H
InChI_3D	1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)
AuxInfo	1/1/N:7,9,8,1,2,10,3,4,6,5,12,11,13,14/F:m/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;s6;s8;s9;s3d5;s7s10;d6;s5;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;5.2012,2.9912,0;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;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.7012,2.9905,0;4.7012,2.9919,0;5.202,3.4912,0;2.3502,.9284,0;2.8489,.0616,0;3.7157,.5604,0;3.2169,1.4271,0;4.5824,1.0591,0;4.0837,1.9258,0;5.6324,1.7406,0;-2.1673,1.7489,0;
Duplicates	ChEBI37754_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p0_t0.sdf