CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3560_p0 (1372)

Formula C₁₆H₂₆N₂O

MW 262.39

InChIKey IWSJXTCXZSUCNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.6261

PSA 23.55

MR 84.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.47367

PM7_Total_Energy_ev -2985.36968

PM7_Electronic_Energy_ev -24659.23099

PM7_Dipole_Debye 4.75051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev 1.516

PM7_COSMO_Area_square_ang 283.11

PM7_COSMO_Volue_cubic_ang 335.37

PM7_Electron_Affinity_ev -1.516

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 9.992

PM7_Global_Hardness_ev 4.996

PM7_Global_Softness_ev 0.200160128102482

PM7_Chemical_Potential_ev -3.48

PM7_Electronigativity_ev 3.48

PM7_Back_Donation_Energy_ev -1.249

PM7_Electrophilicity_ev 1.2120096076861488

OPENEYE_Name (1~{S},7~{S},9~{R},11~{S},13~{S},17~{S})-11-methyl-2,17-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one

SMILES C1(=O)CCCC2N1C3CCCC4N3C(C2)CC(C4)C

Canonical_SMILES C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)CCC3

InChI 1/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3

InChI_3D 1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:16,4,3,6,5,7,2,8,9,10,11,12,13,14,15,1,18,17,19/rA:45cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4;s4;;;;s8s9;s6s8;s5s10;s9s10;s7;s11;s1s13s15;s12s14s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:.8727,1.5179,0;.0014,1.0126,0;;3.473,3.0368,0;.8749,-.5054,0;4.3484,2.5419,0;2.604,2.5267,0;5.2458,1.0402,0;4.3788,-.4915,0;2.6248,-.4979,0;5.2552,.0208,0;4.3547,1.5371,0;1.7493,.005,0;3.4985,.0102,0;2.6179,1.524,0;6.9761,.3384,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;3.1486,3.4173,0;3.7912,3.4225,0;1.1975,-.8874,0;.5541,-.8889,0;4.5156,3.0131,0;4.8414,2.4586,0;2.1126,2.4342,0;2.4286,2.9949,0;5.4107,1.5122,0;5.7391,.9589,0;4.7023,-.8728,0;4.0595,-.8763,0;2.9473,-.88,0;2.3044,-.8817,0;5.4293,-.4479,0;4.3607,1.0371,0;1.3156,.2538,0;3.0645,.2584,0;3.048,1.779,0;6.8854,.8301,0;7.4678,.4291,0;7.0669,-.1533,0;

Duplicates ChEBI3560_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.sdf

Formula	C₁₆H₂₆N₂O
MW	262.39
InChIKey	IWSJXTCXZSUCNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.6261
PSA	23.55
MR	84.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.47367
PM7_Total_Energy_ev	-2985.36968
PM7_Electronic_Energy_ev	-24659.23099
PM7_Dipole_Debye	4.75051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	1.516
PM7_COSMO_Area_square_ang	283.11
PM7_COSMO_Volue_cubic_ang	335.37
PM7_Electron_Affinity_ev	-1.516
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	9.992
PM7_Global_Hardness_ev	4.996
PM7_Global_Softness_ev	0.200160128102482
PM7_Chemical_Potential_ev	-3.48
PM7_Electronigativity_ev	3.48
PM7_Back_Donation_Energy_ev	-1.249
PM7_Electrophilicity_ev	1.2120096076861488
OPENEYE_Name	(1~{S},7~{S},9~{R},11~{S},13~{S},17~{S})-11-methyl-2,17-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one
SMILES	C1(=O)CCCC2N1C3CCCC4N3C(C2)CC(C4)C
Canonical_SMILES	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)CCC3
InChI	1/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3
InChI_3D	1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:16,4,3,6,5,7,2,8,9,10,11,12,13,14,15,1,18,17,19/rA:45cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4;s4;;;;s8s9;s6s8;s5s10;s9s10;s7;s11;s1s13s15;s12s14s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:.8727,1.5179,0;.0014,1.0126,0;;3.473,3.0368,0;.8749,-.5054,0;4.3484,2.5419,0;2.604,2.5267,0;5.2458,1.0402,0;4.3788,-.4915,0;2.6248,-.4979,0;5.2552,.0208,0;4.3547,1.5371,0;1.7493,.005,0;3.4985,.0102,0;2.6179,1.524,0;6.9761,.3384,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;3.1486,3.4173,0;3.7912,3.4225,0;1.1975,-.8874,0;.5541,-.8889,0;4.5156,3.0131,0;4.8414,2.4586,0;2.1126,2.4342,0;2.4286,2.9949,0;5.4107,1.5122,0;5.7391,.9589,0;4.7023,-.8728,0;4.0595,-.8763,0;2.9473,-.88,0;2.3044,-.8817,0;5.4293,-.4479,0;4.3607,1.0371,0;1.3156,.2538,0;3.0645,.2584,0;3.048,1.779,0;6.8854,.8301,0;7.4678,.4291,0;7.0669,-.1533,0;
Duplicates	ChEBI3560_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p0.sdf