CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37753_p7 (12149)

Formula C₁₀H₁₅N₂O

MW 179.24

InChIKey SGDIDUFQYHRMPR-REQFKIMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.2377

PSA 46.57

MR 52.9119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.47463

PM7_Total_Energy_ev -2091.43163

PM7_Electronic_Energy_ev -11833.18996

PM7_Dipole_Debye 19.12933

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.837

PM7_LUMO_Energy_ev -4.208

PM7_COSMO_Area_square_ang 233.34

PM7_COSMO_Volue_cubic_ang 236.38

PM7_Electron_Affinity_ev 4.208

PM7_Ionization_Energy_ev 12.837

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -8.5225

PM7_Electronigativity_ev 8.5225

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 8.417314433885734

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

SMILES c1cc(cnc1)C(=O)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCCC(=O)c1cccnc1

InChI 1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1/fC10H15N2O/h11H/q+1

InChI_3D 1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1

AuxInfo 1/1/N:7,1,9,2,8,10,3,4,5,6,12,11,13/F:m/rA:28nCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s6;s8;s9;d3s4;s7s10;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;2.227,-4.0045,0;

Duplicates ChEBI37753_p7;ChEBI66878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.sdf

Formula	C₁₀H₁₅N₂O
MW	179.24
InChIKey	SGDIDUFQYHRMPR-REQFKIMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.2377
PSA	46.57
MR	52.9119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.47463
PM7_Total_Energy_ev	-2091.43163
PM7_Electronic_Energy_ev	-11833.18996
PM7_Dipole_Debye	19.12933
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.837
PM7_LUMO_Energy_ev	-4.208
PM7_COSMO_Area_square_ang	233.34
PM7_COSMO_Volue_cubic_ang	236.38
PM7_Electron_Affinity_ev	4.208
PM7_Ionization_Energy_ev	12.837
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-8.5225
PM7_Electronigativity_ev	8.5225
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	8.417314433885734
OPENEYE_Name	methyl-[4-oxo-4-(3-pyridyl)butyl]ammonium
SMILES	c1cc(cnc1)C(=O)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCC(=O)c1cccnc1
InChI	1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1/fC10H15N2O/h11H/q+1
InChI_3D	1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1
AuxInfo	1/1/N:7,1,9,2,8,10,3,4,5,6,12,11,13/F:m/rA:28nCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s6;s8;s9;d3s4;s7s10;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;2.227,-4.0045,0;
Duplicates	ChEBI37753_p7;ChEBI66878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p7.sdf