CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3560_p7 (1373)

Formula C₁₆H₂₇N₂O

MW 263.4

InChIKey IWSJXTCXZSUCNS-IQTIZZTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.8403

PSA 24.75

MR 85.3547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.35471

PM7_Total_Energy_ev -2992.87643

PM7_Electronic_Energy_ev -25133.49483

PM7_Dipole_Debye 4.88722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.128

PM7_LUMO_Energy_ev -3.28

PM7_COSMO_Area_square_ang 283.99

PM7_COSMO_Volue_cubic_ang 338.81

PM7_Electron_Affinity_ev 3.28

PM7_Ionization_Energy_ev 13.128

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -8.204

PM7_Electronigativity_ev 8.204

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 6.8344451665312755

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

SMILES C1(=O)CCCC2N1C3CCCC4[NH+]3C(C2)CC(C4)C

Canonical_SMILES C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3[N@H+]2[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/p+1/fC16H27N2O/h17H/q+1

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/p+1/t11-,12-,13-,14+,15-/m0/s1

AuxInfo 1/1/N:16,4,3,6,5,7,2,8,9,10,11,12,13,14,15,1,18,17,19/F:m/rA:46cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9198,1.7838,0;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;3.9281,.7824,0;

Duplicates ChEBI3560_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.sdf

Formula	C₁₆H₂₇N₂O
MW	263.4
InChIKey	IWSJXTCXZSUCNS-IQTIZZTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.8403
PSA	24.75
MR	85.3547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.35471
PM7_Total_Energy_ev	-2992.87643
PM7_Electronic_Energy_ev	-25133.49483
PM7_Dipole_Debye	4.88722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.128
PM7_LUMO_Energy_ev	-3.28
PM7_COSMO_Area_square_ang	283.99
PM7_COSMO_Volue_cubic_ang	338.81
PM7_Electron_Affinity_ev	3.28
PM7_Ionization_Energy_ev	13.128
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-8.204
PM7_Electronigativity_ev	8.204
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	6.8344451665312755
OPENEYE_Name	(1~{R},7~{S},9~{R},11~{S},13~{S},17~{S})-11-methyl-2-aza-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one
SMILES	C1(=O)CCCC2N1C3CCCC4[NH+]3C(C2)CC(C4)C
Canonical_SMILES	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3[N@H+]2[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/p+1/fC16H27N2O/h17H/q+1
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/p+1/t11-,12-,13-,14+,15-/m0/s1
AuxInfo	1/1/N:16,4,3,6,5,7,2,8,9,10,11,12,13,14,15,1,18,17,19/F:m/rA:46cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9198,1.7838,0;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;3.9281,.7824,0;
Duplicates	ChEBI3560_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3560_p7.sdf