CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35648_p7 (11610)

Formula C₁₅H₂₈N₂

MW 236.4

InChIKey UENROKUHQFYYJA-ABLQCEHRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.6493

PSA 8.88

MR 81.3104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.13895

PM7_Total_Energy_ev -2578.17104

PM7_Electronic_Energy_ev -22043.97875

PM7_Dipole_Debye 3.30828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.153

PM7_LUMO_Energy_ev -6.803

PM7_COSMO_Area_square_ang 257.93

PM7_COSMO_Volue_cubic_ang 315.49

PM7_Electron_Affinity_ev 6.803

PM7_Ionization_Energy_ev 18.153

PM7_Energy_Gap_ev 11.35

PM7_Global_Hardness_ev 5.675

PM7_Global_Softness_ev 0.1762114537444934

PM7_Chemical_Potential_ev -12.478

PM7_Electronigativity_ev 12.478

PM7_Back_Donation_Energy_ev -1.41875

PM7_Electrophilicity_ev 13.718104317180616

OPENEYE_Name (1~{R},2~{R},7~{S},9~{S},13~{S},17~{S})-7,13-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

SMILES C1CC[NH+]2CC3CCC[NH+]4C3C(C2C1)CCC4

Canonical_SMILES C1CC[C@H]2[N@@H+](C1)C[C@H]1[C@H]3[C@@H]2CCC[N@@H+]3CCC1

InChI 1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/p+2/fC15H28N2/h16-17H/q+2

InChI_3D 1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/p+2/t12-,13+,14+,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/F:m/rA:45cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;;s5s11;s6;s7s13;s12s13;s9s10s15;s8s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:.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;.8749,-.5054,0;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;4.3547,1.5371,0;1.7493,.005,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7911,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4341,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;1.1975,-.8874,0;.5541,-.8889,0;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;2.1819,.2557,0;

Duplicates ChEBI35648_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.sdf

Formula	C₁₅H₂₈N₂
MW	236.4
InChIKey	UENROKUHQFYYJA-ABLQCEHRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.6493
PSA	8.88
MR	81.3104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.13895
PM7_Total_Energy_ev	-2578.17104
PM7_Electronic_Energy_ev	-22043.97875
PM7_Dipole_Debye	3.30828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.153
PM7_LUMO_Energy_ev	-6.803
PM7_COSMO_Area_square_ang	257.93
PM7_COSMO_Volue_cubic_ang	315.49
PM7_Electron_Affinity_ev	6.803
PM7_Ionization_Energy_ev	18.153
PM7_Energy_Gap_ev	11.35
PM7_Global_Hardness_ev	5.675
PM7_Global_Softness_ev	0.1762114537444934
PM7_Chemical_Potential_ev	-12.478
PM7_Electronigativity_ev	12.478
PM7_Back_Donation_Energy_ev	-1.41875
PM7_Electrophilicity_ev	13.718104317180616
OPENEYE_Name	(1~{R},2~{R},7~{S},9~{S},13~{S},17~{S})-7,13-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane
SMILES	C1CC[NH+]2CC3CCC[NH+]4C3C(C2C1)CCC4
Canonical_SMILES	C1CC[C@H]2[N@@H+](C1)C[C@H]1[C@H]3[C@@H]2CCC[N@@H+]3CCC1
InChI	1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/p+2/fC15H28N2/h16-17H/q+2
InChI_3D	1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/p+2/t12-,13+,14+,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/F:m/rA:45cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;;s5s11;s6;s7s13;s12s13;s9s10s15;s8s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:.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;.8749,-.5054,0;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;4.3547,1.5371,0;1.7493,.005,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7911,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4341,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;1.1975,-.8874,0;.5541,-.8889,0;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;2.1819,.2557,0;
Duplicates	ChEBI35648_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p7.sdf