CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2672_t0 (752)

Formula C₁₅H₂₄N₂O₂

MW 264.37

InChIKey XVPBINOPNYFXID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.6724

PSA 40.54

MR 81.3715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.11154

PM7_Total_Energy_ev -3128.23712

PM7_Electronic_Energy_ev -25445.5564

PM7_Dipole_Debye 8.20078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev 1.372

PM7_COSMO_Area_square_ang 266.37

PM7_COSMO_Volue_cubic_ang 323.35

PM7_Electron_Affinity_ev -1.372

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -3.4675

PM7_Electronigativity_ev 3.4675

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.2422312480628164

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

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

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

InChI 1/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2

InChI_3D 1S/C15H25N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15,19H,1-10H2/q+1/t11-,12+,13+,15-,17+/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,2,10,11,9,12,13,14,1,15,16,17,19,18/CRV:17+1,19-1/rA:43cCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;;s4;s5;s6s9;s7;s8s13;s12s13;s1s9s14;s10s11s15;s17;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;/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;2.6248,-.4979,0;5.2458,1.0402,0;4.3484,2.5419,0;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;4.3667,.5372,0;.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;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;

Duplicates ChEBI2672_t0;ChEBI2672_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.sdf

Formula	C₁₅H₂₄N₂O₂
MW	264.37
InChIKey	XVPBINOPNYFXID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.6724
PSA	40.54
MR	81.3715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.11154
PM7_Total_Energy_ev	-3128.23712
PM7_Electronic_Energy_ev	-25445.5564
PM7_Dipole_Debye	8.20078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	1.372
PM7_COSMO_Area_square_ang	266.37
PM7_COSMO_Volue_cubic_ang	323.35
PM7_Electron_Affinity_ev	-1.372
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-3.4675
PM7_Electronigativity_ev	3.4675
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.2422312480628164
OPENEYE_Name	(1~{R},2~{R},9~{S},13~{R},17~{S})-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one
SMILES	C1(=O)CCCC2N1CC3CCC[N+]4(C3C2CCC4)[O-]
Canonical_SMILES	O=C1CCC[C@H]2N1C[C@@H]1CCC[N@@+]3([C@@H]1[C@@H]2CCC3)O
InChI	1/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2
InChI_3D	1S/C15H25N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15,19H,1-10H2/q+1/t11-,12+,13+,15-,17+/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,2,10,11,9,12,13,14,1,15,16,17,19,18/CRV:17+1,19-1/rA:43cCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;;s4;s5;s6s9;s7;s8s13;s12s13;s1s9s14;s10s11s15;s17;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;/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;2.6248,-.4979,0;5.2458,1.0402,0;4.3484,2.5419,0;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;4.3667,.5372,0;.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;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;
Duplicates	ChEBI2672_t0;ChEBI2672_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2672_t0.sdf