CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189375 (103615)

Formula C₁₈H₃₀N₂O

MW 290.45

InChIKey QYZSGTMURONPKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.02

logP 4.6844

PSA 33.2

MR 90.2045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.29806

PM7_Total_Energy_ev -3284.66127

PM7_Electronic_Energy_ev -25432.07983

PM7_Dipole_Debye 5.31701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 408.92

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.753784273736687

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

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

Canonical_SMILES CCCCCCN(C(=O)c1cccnc1)CCCCCC

InChI 1/C18H30N2O/c1-3-5-7-9-14-20(15-10-8-6-4-2)18(21)17-12-11-13-19-16-17/h11-13,16H,3-10,14-15H2,1-2H3

InChI_3D 1S/C18H30N2O/c1-3-5-7-9-14-20(15-10-8-6-4-2)18(21)17-12-11-13-19-16-17/h11-13,16H,3-10,14-15H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,1,2,3,17,18,4,5,6,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d3s4;s6s17s18;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-3.4691,-3.9962,0;6.9231,-4.0113,0;-2.6024,-3.4975,0;6.0578,-3.51,0;-1.7356,-2.9987,0;5.1925,-3.0088,0;-.8689,-2.5,0;4.3272,-2.5075,0;-.0022,-2.0012,0;3.4619,-2.0063,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2198,-4.4296,0;-3.7185,-3.5628,0;-3.9025,-4.2456,0;6.6725,-4.4439,0;7.1738,-3.5786,0;7.3558,-4.2619,0;-2.8518,-3.0641,0;-2.353,-3.9308,0;6.3085,-3.0774,0;5.8072,-3.9427,0;-1.985,-2.5654,0;-1.4863,-3.4321,0;5.4432,-2.5761,0;4.9419,-3.4414,0;-.6195,-2.9334,0;-1.1183,-2.0666,0;4.5779,-2.0749,0;4.0766,-2.9402,0;.2472,-2.4346,0;-.2515,-1.5679,0;3.7126,-1.5736,0;3.2113,-2.4389,0;1.114,-1.9359,0;.6152,-1.0691,0;2.8473,-1.0724,0;2.346,-1.9377,0;

Duplicates ChEBI189375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.sdf

Formula	C₁₈H₃₀N₂O
MW	290.45
InChIKey	QYZSGTMURONPKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.02
logP	4.6844
PSA	33.2
MR	90.2045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.29806
PM7_Total_Energy_ev	-3284.66127
PM7_Electronic_Energy_ev	-25432.07983
PM7_Dipole_Debye	5.31701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	408.92
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.753784273736687
OPENEYE_Name	~{N},~{N}-dihexylpyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)N(CCCCCC)CCCCCC
Canonical_SMILES	CCCCCCN(C(=O)c1cccnc1)CCCCCC
InChI	1/C18H30N2O/c1-3-5-7-9-14-20(15-10-8-6-4-2)18(21)17-12-11-13-19-16-17/h11-13,16H,3-10,14-15H2,1-2H3
InChI_3D	1S/C18H30N2O/c1-3-5-7-9-14-20(15-10-8-6-4-2)18(21)17-12-11-13-19-16-17/h11-13,16H,3-10,14-15H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,1,2,3,17,18,4,5,6,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d3s4;s6s17s18;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-3.4691,-3.9962,0;6.9231,-4.0113,0;-2.6024,-3.4975,0;6.0578,-3.51,0;-1.7356,-2.9987,0;5.1925,-3.0088,0;-.8689,-2.5,0;4.3272,-2.5075,0;-.0022,-2.0012,0;3.4619,-2.0063,0;.8646,-1.5025,0;2.5966,-1.505,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2198,-4.4296,0;-3.7185,-3.5628,0;-3.9025,-4.2456,0;6.6725,-4.4439,0;7.1738,-3.5786,0;7.3558,-4.2619,0;-2.8518,-3.0641,0;-2.353,-3.9308,0;6.3085,-3.0774,0;5.8072,-3.9427,0;-1.985,-2.5654,0;-1.4863,-3.4321,0;5.4432,-2.5761,0;4.9419,-3.4414,0;-.6195,-2.9334,0;-1.1183,-2.0666,0;4.5779,-2.0749,0;4.0766,-2.9402,0;.2472,-2.4346,0;-.2515,-1.5679,0;3.7126,-1.5736,0;3.2113,-2.4389,0;1.114,-1.9359,0;.6152,-1.0691,0;2.8473,-1.0724,0;2.346,-1.9377,0;
Duplicates	ChEBI189375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189375.sdf