CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32692 (10381)

Formula C₁₀H₁₃N₃O₂

MW 207.23

InChIKey FLAQQSHRLBFIEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.6577

PSA 62.63

MR 56.4865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.41421

PM7_Total_Energy_ev -2550.2728

PM7_Electronic_Energy_ev -14358.96606

PM7_Dipole_Debye 4.13339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 248.08

PM7_COSMO_Volue_cubic_ang 254.46

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 3.2869936330718166

OPENEYE_Name ~{N}-methyl-~{N}-[4-oxo-4-(3-pyridyl)butyl]nitrous amide

SMILES c1cc(cnc1)C(=O)CCCN(C)N=O

Canonical_SMILES O=NN(CCCC(=O)c1cccnc1)C

InChI 1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

InChI_3D 1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

AuxInfo 1/0/N:7,1,9,2,8,3,10,4,5,6,11,12,13,14,15/rA:28nCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s6;s8;s9;d3s4;;s7s10s12;d6;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/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;5.2012,2.9912,0;5.1998,1.9912,0;1.7313,-1.0038,0;4.3359,3.4925,0;-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;

Duplicates ChEBI32692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.sdf

Formula	C₁₀H₁₃N₃O₂
MW	207.23
InChIKey	FLAQQSHRLBFIEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.6577
PSA	62.63
MR	56.4865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.41421
PM7_Total_Energy_ev	-2550.2728
PM7_Electronic_Energy_ev	-14358.96606
PM7_Dipole_Debye	4.13339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	248.08
PM7_COSMO_Volue_cubic_ang	254.46
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	3.2869936330718166
OPENEYE_Name	~{N}-methyl-~{N}-[4-oxo-4-(3-pyridyl)butyl]nitrous amide
SMILES	c1cc(cnc1)C(=O)CCCN(C)N=O
Canonical_SMILES	O=NN(CCCC(=O)c1cccnc1)C
InChI	1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChI_3D	1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
AuxInfo	1/0/N:7,1,9,2,8,3,10,4,5,6,11,12,13,14,15/rA:28nCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s6;s8;s9;d3s4;;s7s10s12;d6;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/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;5.2012,2.9912,0;5.1998,1.9912,0;1.7313,-1.0038,0;4.3359,3.4925,0;-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;
Duplicates	ChEBI32692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32692.sdf