CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37753_p0 (12148)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey SGDIDUFQYHRMPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.6548

PSA 41.99

MR 51.6542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.37572

PM7_Total_Energy_ev -2084.51793

PM7_Electronic_Energy_ev -11574.04798

PM7_Dipole_Debye 2.02707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 229.78

PM7_COSMO_Volue_cubic_ang 231.71

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.1328133759527907

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

SMILES c1cc(cnc1)C(=O)CCCNC

Canonical_SMILES CNCCCC(=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

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

AuxInfo 1/0/N:7,1,9,2,8,10,3,4,5,6,12,11,13/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;

Duplicates ChEBI37753_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	SGDIDUFQYHRMPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.6548
PSA	41.99
MR	51.6542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.37572
PM7_Total_Energy_ev	-2084.51793
PM7_Electronic_Energy_ev	-11574.04798
PM7_Dipole_Debye	2.02707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	229.78
PM7_COSMO_Volue_cubic_ang	231.71
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.1328133759527907
OPENEYE_Name	4-(methylamino)-1-(3-pyridyl)butan-1-one
SMILES	c1cc(cnc1)C(=O)CCCNC
Canonical_SMILES	CNCCCC(=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
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
AuxInfo	1/0/N:7,1,9,2,8,10,3,4,5,6,12,11,13/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;
Duplicates	ChEBI37753_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37753_p0.sdf