CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13655 (11429)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey NCYVXEGFNDZQCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.5636

PSA 33.2

MR 51.7485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.62146

PM7_Total_Energy_ev -2084.99295

PM7_Electronic_Energy_ev -12371.75083

PM7_Dipole_Debye 4.30417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 217.28

PM7_COSMO_Volue_cubic_ang 234.06

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.763894242697643

OPENEYE_Name ~{N},~{N}-diethylpyridine-3-carboxamide

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

Canonical_SMILES CCN(C(=O)c1cccnc1)CC

InChI 1/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13/E:(1,2)(3,4)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;d3s4;s6s9s10;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;3.25,1.119,0;4.1138,-.3822,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.75,1.1183,0;2.75,1.1198,0;3.8632,-.8149,0;4.3645,.0504,0;

Duplicates DB13655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	NCYVXEGFNDZQCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.5636
PSA	33.2
MR	51.7485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.62146
PM7_Total_Energy_ev	-2084.99295
PM7_Electronic_Energy_ev	-12371.75083
PM7_Dipole_Debye	4.30417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	217.28
PM7_COSMO_Volue_cubic_ang	234.06
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.763894242697643
OPENEYE_Name	~{N},~{N}-diethylpyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1cccnc1)CC
InChI	1/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13/E:(1,2)(3,4)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;d3s4;s6s9s10;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;3.25,1.119,0;4.1138,-.3822,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.75,1.1183,0;2.75,1.1198,0;3.8632,-.8149,0;4.3645,.0504,0;
Duplicates	DB13655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13655.sdf