CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08525 (8133)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey FJYUGRZKJXCRFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.8061

PSA 53.43

MR 52.8045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.77679

PM7_Total_Energy_ev -2379.11101

PM7_Electronic_Energy_ev -13624.29593

PM7_Dipole_Debye 4.30278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 237.56

PM7_COSMO_Volue_cubic_ang 248.16

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 2.517249472351203

OPENEYE_Name ~{N}-hydroxy-~{N}-[3-(6-methyl-2-pyridyl)propyl]formamide

SMILES c1cc(nc(c1)CCCN(C=O)O)C

Canonical_SMILES O=CN(CCCc1cccc(n1)C)O

InChI 1/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3

InChI_3D 1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3

AuxInfo 1/0/N:7,1,9,2,3,8,10,6,4,5,11,12,13,14/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s4;s5;s8;s9;d4s5;s6s10;d6;s12;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.202,2.9899,0;-1.735,2.0001,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,2.0104,0;4.3375,3.4925,0;5.1991,1.9899,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6358,3.2386,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9082,4.7437,0;

Duplicates DB08525

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	FJYUGRZKJXCRFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.8061
PSA	53.43
MR	52.8045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.77679
PM7_Total_Energy_ev	-2379.11101
PM7_Electronic_Energy_ev	-13624.29593
PM7_Dipole_Debye	4.30278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	237.56
PM7_COSMO_Volue_cubic_ang	248.16
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	2.517249472351203
OPENEYE_Name	~{N}-hydroxy-~{N}-[3-(6-methyl-2-pyridyl)propyl]formamide
SMILES	c1cc(nc(c1)CCCN(C=O)O)C
Canonical_SMILES	O=CN(CCCc1cccc(n1)C)O
InChI	1/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
InChI_3D	1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
AuxInfo	1/0/N:7,1,9,2,3,8,10,6,4,5,11,12,13,14/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s4;s5;s8;s9;d4s5;s6s10;d6;s12;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.202,2.9899,0;-1.735,2.0001,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,2.0104,0;4.3375,3.4925,0;5.1991,1.9899,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6358,3.2386,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9082,4.7437,0;
Duplicates	DB08525
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08525.sdf