CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5068_p7 (2132)

Formula C₁₈H₂₉N₂O

MW 289.44

InChIKey RBQBCMDKPKIDLR-RUVURCHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.5519

PSA 36.92

MR 94.4384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.88121

PM7_Total_Energy_ev -3265.29613

PM7_Electronic_Energy_ev -29091.39079

PM7_Dipole_Debye 9.88999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -3

PM7_COSMO_Area_square_ang 304.21

PM7_COSMO_Volue_cubic_ang 374.58

PM7_Electron_Affinity_ev 3

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -7.3295

PM7_Electronigativity_ev 7.3295

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 6.2041309908765445

OPENEYE_Name 1-[(1~{R},9~{S},10~{R},16~{R})-16-methyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-6-yl]ethanone

SMILES C12=C(CC3CC(CC14C3CCC[NH2+]4)C)N(CCC2)C(=O)C

Canonical_SMILES C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCC[NH2+]4)CCCN3C(=O)C

InChI 1/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/fC18H29N2O/h19H/q+1

InChI_3D 1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/t12-,14+,15-,18-/m1/s1

AuxInfo 1/1/N:18,17,7,6,8,4,12,11,9,5,10,15,3,13,14,1,2,16,19,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;;s7;;;s6;s7;s5s9;s8s13;s9s10;s1s10s14;s3;s15;s12s16;s2s3s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.0744,.0043,0;1.5521,.9024,0;.0174,1.7645,0;1.5633,-.8971,0;2.0743,1.7953,0;.5222,-.8983,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;-.9826,1.7628,0;.7862,1.288,0;3.4818,-.38,0;.5188,.8993,0;.5159,2.6313,0;2.0341,-1.0655,0;1.4781,-1.3898,0;1.5824,1.8851,0;1.9906,2.2882,0;.6099,-1.3906,0;.0528,-1.0704,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;-.3823,-.3222,0;-.3834,.3209,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1699,2.2534,0;-.9835,2.2628,0;-.9818,1.2628,0;-1.4826,1.762,0;.4647,1.671,0;1.1077,.9051,0;.4032,.9666,0;3.5669,-.8727,0;3.0115,-.5497,0;

Duplicates ChEBI5068_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.sdf

Formula	C₁₈H₂₉N₂O
MW	289.44
InChIKey	RBQBCMDKPKIDLR-RUVURCHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.5519
PSA	36.92
MR	94.4384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.88121
PM7_Total_Energy_ev	-3265.29613
PM7_Electronic_Energy_ev	-29091.39079
PM7_Dipole_Debye	9.88999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-3
PM7_COSMO_Area_square_ang	304.21
PM7_COSMO_Volue_cubic_ang	374.58
PM7_Electron_Affinity_ev	3
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-7.3295
PM7_Electronigativity_ev	7.3295
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	6.2041309908765445
OPENEYE_Name	1-[(1~{R},9~{S},10~{R},16~{R})-16-methyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-6-yl]ethanone
SMILES	C12=C(CC3CC(CC14C3CCC[NH2+]4)C)N(CCC2)C(=O)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCC[NH2+]4)CCCN3C(=O)C
InChI	1/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/fC18H29N2O/h19H/q+1
InChI_3D	1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/t12-,14+,15-,18-/m1/s1
AuxInfo	1/1/N:18,17,7,6,8,4,12,11,9,5,10,15,3,13,14,1,2,16,19,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;;s7;;;s6;s7;s5s9;s8s13;s9s10;s1s10s14;s3;s15;s12s16;s2s3s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.0744,.0043,0;1.5521,.9024,0;.0174,1.7645,0;1.5633,-.8971,0;2.0743,1.7953,0;.5222,-.8983,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;-.9826,1.7628,0;.7862,1.288,0;3.4818,-.38,0;.5188,.8993,0;.5159,2.6313,0;2.0341,-1.0655,0;1.4781,-1.3898,0;1.5824,1.8851,0;1.9906,2.2882,0;.6099,-1.3906,0;.0528,-1.0704,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;-.3823,-.3222,0;-.3834,.3209,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1699,2.2534,0;-.9835,2.2628,0;-.9818,1.2628,0;-1.4826,1.762,0;.4647,1.671,0;1.1077,.9051,0;.4032,.9666,0;3.5669,-.8727,0;3.0115,-.5497,0;
Duplicates	ChEBI5068_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5068_p7.sdf