CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9198_p7 (4159)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey MMCQRJPAMIHLQX-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 1.41

logP 1.972

PSA 26.44

MR 76.8177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.7057

PM7_Total_Energy_ev -2787.63773

PM7_Electronic_Energy_ev -21738.09683

PM7_Dipole_Debye 11.01948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.865

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 257.75

PM7_COSMO_Volue_cubic_ang 302.88

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 11.865

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -7.7955

PM7_Electronigativity_ev 7.7955

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 7.466497143383708

OPENEYE_Name (1~{S},9~{S},13~{S},17~{S})-7-aza-13-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CCC[NH+]4C3C(C2)CCC4

Canonical_SMILES O=c1cccc2n1C[C@@H]1CCC[N@@H+]3[C@@H]1[C@@H]2CCC3

InChI 1/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/fC15H21N2O/h16H/q+1

InChI_3D 1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1

AuxInfo 1/1/N:1,7,6,9,8,3,2,11,10,12,14,13,4,5,15,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;s6;s7;s6;s7;;s4s8;s9s12;s13s14;s4s5s12;s10s11s15;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:.0014,1.0126,0;;.8727,1.5179,0;1.7483,1.0172,0;.8749,-.5054,0;3.473,3.0368,0;5.2552,.0208,0;2.604,2.5267,0;4.3788,-.4915,0;4.3484,2.5419,0;5.2458,1.0402,0;2.6248,-.4979,0;2.6179,1.524,0;3.4985,.0102,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;3.1486,3.4173,0;3.7911,3.4225,0;5.7469,.1115,0;5.4293,-.4479,0;2.1126,2.4341,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;4.5156,3.0131,0;4.8414,2.4586,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;3.048,1.779,0;3.9302,.2625,0;3.0621,.7762,0;4.3607,1.0371,0;

Duplicates ChEBI9198_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	MMCQRJPAMIHLQX-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	1.41
logP	1.972
PSA	26.44
MR	76.8177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.7057
PM7_Total_Energy_ev	-2787.63773
PM7_Electronic_Energy_ev	-21738.09683
PM7_Dipole_Debye	11.01948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.865
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	257.75
PM7_COSMO_Volue_cubic_ang	302.88
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	11.865
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-7.7955
PM7_Electronigativity_ev	7.7955
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	7.466497143383708
OPENEYE_Name	(1~{S},9~{S},13~{S},17~{S})-7-aza-13-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CCC[NH+]4C3C(C2)CCC4
Canonical_SMILES	O=c1cccc2n1C[C@@H]1CCC[N@@H+]3[C@@H]1[C@@H]2CCC3
InChI	1/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/fC15H21N2O/h16H/q+1
InChI_3D	1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1
AuxInfo	1/1/N:1,7,6,9,8,3,2,11,10,12,14,13,4,5,15,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;s6;s7;s6;s7;;s4s8;s9s12;s13s14;s4s5s12;s10s11s15;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:.0014,1.0126,0;;.8727,1.5179,0;1.7483,1.0172,0;.8749,-.5054,0;3.473,3.0368,0;5.2552,.0208,0;2.604,2.5267,0;4.3788,-.4915,0;4.3484,2.5419,0;5.2458,1.0402,0;2.6248,-.4979,0;2.6179,1.524,0;3.4985,.0102,0;3.4933,1.0293,0;1.7493,.005,0;4.3547,1.5371,0;.8772,-1.5054,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;3.1486,3.4173,0;3.7911,3.4225,0;5.7469,.1115,0;5.4293,-.4479,0;2.1126,2.4341,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;4.5156,3.0131,0;4.8414,2.4586,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;3.048,1.779,0;3.9302,.2625,0;3.0621,.7762,0;4.3607,1.0371,0;
Duplicates	ChEBI9198_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9198_p7.sdf