CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6700_p7 (2987)

Formula C₁₅H₂₅N₂O

MW 249.38

InChIKey ZSBXGIUJOOQZMP-BLKUDYIUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 1.52

logP 1.9617

PSA 24.75

MR 80.5477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.68976

PM7_Total_Energy_ev -2842.64781

PM7_Electronic_Energy_ev -23261.03297

PM7_Dipole_Debye 11.07943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.348

PM7_LUMO_Energy_ev -3.569

PM7_COSMO_Area_square_ang 261.07

PM7_COSMO_Volue_cubic_ang 316.57

PM7_Electron_Affinity_ev 3.569

PM7_Ionization_Energy_ev 12.348

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -7.9585

PM7_Electronigativity_ev 7.9585

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 7.214685300148081

OPENEYE_Name (1~{R},2~{R},9~{S},13~{S},17~{S})-7-aza-13-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one

SMILES C1(=O)CCCC2N1CC3CCC[NH+]4C3C2CCC4

Canonical_SMILES O=C1CCC[C@H]2N1C[C@@H]1CCC[N@@H+]3[C@@H]1[C@@H]2CCC3

InChI 1/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/fC15H25N2O/h16H/q+1

InChI_3D 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13+,15-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,2,9,10,11,12,13,14,1,15,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;;s6s11;s7;s8s13;s12s13;s1s11s14;s9s10s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;/rC:.8749,-.5054,0;;.0014,1.0126,0;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7912,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4342,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;4.3607,1.0371,0;

Duplicates ChEBI6700_p7;ChEBI81092_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.sdf

Formula	C₁₅H₂₅N₂O
MW	249.38
InChIKey	ZSBXGIUJOOQZMP-BLKUDYIUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	1.52
logP	1.9617
PSA	24.75
MR	80.5477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.68976
PM7_Total_Energy_ev	-2842.64781
PM7_Electronic_Energy_ev	-23261.03297
PM7_Dipole_Debye	11.07943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.348
PM7_LUMO_Energy_ev	-3.569
PM7_COSMO_Area_square_ang	261.07
PM7_COSMO_Volue_cubic_ang	316.57
PM7_Electron_Affinity_ev	3.569
PM7_Ionization_Energy_ev	12.348
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-7.9585
PM7_Electronigativity_ev	7.9585
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	7.214685300148081
OPENEYE_Name	(1~{R},2~{R},9~{S},13~{S},17~{S})-7-aza-13-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one
SMILES	C1(=O)CCCC2N1CC3CCC[NH+]4C3C2CCC4
Canonical_SMILES	O=C1CCC[C@H]2N1C[C@@H]1CCC[N@@H+]3[C@@H]1[C@@H]2CCC3
InChI	1/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/fC15H25N2O/h16H/q+1
InChI_3D	1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13+,15-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,2,9,10,11,12,13,14,1,15,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;;s6s11;s7;s8s13;s12s13;s1s11s14;s9s10s15;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;/rC:.8749,-.5054,0;;.0014,1.0126,0;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7912,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4342,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;4.3607,1.0371,0;
Duplicates	ChEBI6700_p7;ChEBI81092_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6700_p7.sdf