CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37754_p7_t0 (12152)

Formula C₁₀H₁₅N₂O₂

MW 195.24

InChIKey UMLOUOBDBGOHHR-SIEQXKJUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP -0.0567

PSA 66.8

MR 54.9349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.61694

PM7_Total_Energy_ev -2386.74764

PM7_Electronic_Energy_ev -13463.00855

PM7_Dipole_Debye 20.94694

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.326

PM7_LUMO_Energy_ev -4.219

PM7_COSMO_Area_square_ang 243.51

PM7_COSMO_Volue_cubic_ang 247.63

PM7_Electron_Affinity_ev 4.219

PM7_Ionization_Energy_ev 12.326

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -8.2725

PM7_Electronigativity_ev 8.2725

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 8.441378592574319

OPENEYE_Name [4-(6-hydroxy-3-pyridyl)-4-oxo-butyl]-methyl-ammonium

SMILES c1cc(ncc1C(=O)CCC[NH2+]C)O

Canonical_SMILES C[NH2+]CCCC(=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)/p+1/fC10H15N2O2/h11,14H/q+1

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)/p+1

AuxInfo 1/1/N:7,9,8,1,2,10,3,4,6,5,12,11,13,14/F:m/rA:29nCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;3.7284,-3.0067,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;2.7284,-3.0052,0;2.5995,.495,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7277,-3.5067,0;3.7292,-2.5067,0;4.2284,-3.0074,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7277,-3.5038,0;1.2284,-3.003,0;2.7292,-2.5052,0;-2.1673,1.7489,0;2.7277,-3.5052,0;

Duplicates ChEBI37754_p7_t0;ChEBI58682_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.sdf

Formula	C₁₀H₁₅N₂O₂
MW	195.24
InChIKey	UMLOUOBDBGOHHR-SIEQXKJUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	-0.0567
PSA	66.8
MR	54.9349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.61694
PM7_Total_Energy_ev	-2386.74764
PM7_Electronic_Energy_ev	-13463.00855
PM7_Dipole_Debye	20.94694
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.326
PM7_LUMO_Energy_ev	-4.219
PM7_COSMO_Area_square_ang	243.51
PM7_COSMO_Volue_cubic_ang	247.63
PM7_Electron_Affinity_ev	4.219
PM7_Ionization_Energy_ev	12.326
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-8.2725
PM7_Electronigativity_ev	8.2725
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	8.441378592574319
OPENEYE_Name	[4-(6-hydroxy-3-pyridyl)-4-oxo-butyl]-methyl-ammonium
SMILES	c1cc(ncc1C(=O)CCC[NH2+]C)O
Canonical_SMILES	C[NH2+]CCCC(=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)/p+1/fC10H15N2O2/h11,14H/q+1
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)/p+1
AuxInfo	1/1/N:7,9,8,1,2,10,3,4,6,5,12,11,13,14/F:m/rA:29nCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;3.7284,-3.0067,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;2.7284,-3.0052,0;2.5995,.495,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7277,-3.5067,0;3.7292,-2.5067,0;4.2284,-3.0074,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7277,-3.5038,0;1.2284,-3.003,0;2.7292,-2.5052,0;-2.1673,1.7489,0;2.7277,-3.5052,0;
Duplicates	ChEBI37754_p7_t0;ChEBI58682_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37754_p7_t0.sdf