CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29130_p7 (8598)

Formula C₁₅H₂₆N₂

MW 234.38

InChIKey BWKNRAAXVUYXAH-XBNFJWGNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 46

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 2.02

logP 2.7729

PSA 8.88

MR 80.8364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 365.2996

PM7_Total_Energy_ev -2549.99135

PM7_Electronic_Energy_ev -21183.82503

PM7_Dipole_Debye 2.95375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.516

PM7_LUMO_Energy_ev -6.919

PM7_COSMO_Area_square_ang 258.66

PM7_COSMO_Volue_cubic_ang 309.06

PM7_Electron_Affinity_ev 6.919

PM7_Ionization_Energy_ev 17.516

PM7_Energy_Gap_ev 10.597

PM7_Global_Hardness_ev 5.2985

PM7_Global_Softness_ev 0.18873266018684534

PM7_Chemical_Potential_ev -12.2175

PM7_Electronigativity_ev 12.2175

PM7_Back_Donation_Energy_ev -1.324625

PM7_Electrophilicity_ev 14.085807893743512

OPENEYE_Name (1~{S},2~{R},7~{S},9~{S},10~{S},15~{R})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-ene

SMILES C1=C[NH+]2CC3CC(C2CC1)C[NH+]4C3CCCC4

Canonical_SMILES C1CC[N@H+]2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2[NH+](C1)C=CCC2

InChI 1/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/p+2/fC15H26N2/h16-17H/q+2

InChI_3D 1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/p+2/t12-,13-,14+,15-/m0/s1

AuxInfo 1/1/N:3,5,1,6,4,7,2,9,8,11,10,13,12,14,15,16,17/F:m/rA:43cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s6;;;s8s10;s8s11;s4s13;s7s12;s2s10s14;s9s11s15;s1;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:;.5179,.8914,0;.5159,-.8934,0;1.5496,-.8954,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;-.5,.0007,0;.2685,1.3247,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;

Duplicates ChEBI29130_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.sdf

Formula	C₁₅H₂₆N₂
MW	234.38
InChIKey	BWKNRAAXVUYXAH-XBNFJWGNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	46
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	2.02
logP	2.7729
PSA	8.88
MR	80.8364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	365.2996
PM7_Total_Energy_ev	-2549.99135
PM7_Electronic_Energy_ev	-21183.82503
PM7_Dipole_Debye	2.95375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.516
PM7_LUMO_Energy_ev	-6.919
PM7_COSMO_Area_square_ang	258.66
PM7_COSMO_Volue_cubic_ang	309.06
PM7_Electron_Affinity_ev	6.919
PM7_Ionization_Energy_ev	17.516
PM7_Energy_Gap_ev	10.597
PM7_Global_Hardness_ev	5.2985
PM7_Global_Softness_ev	0.18873266018684534
PM7_Chemical_Potential_ev	-12.2175
PM7_Electronigativity_ev	12.2175
PM7_Back_Donation_Energy_ev	-1.324625
PM7_Electrophilicity_ev	14.085807893743512
OPENEYE_Name	(1~{S},2~{R},7~{S},9~{S},10~{S},15~{R})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-ene
SMILES	C1=C[NH+]2CC3CC(C2CC1)C[NH+]4C3CCCC4
Canonical_SMILES	C1CC[N@H+]2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2[NH+](C1)C=CCC2
InChI	1/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/p+2/fC15H26N2/h16-17H/q+2
InChI_3D	1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/p+2/t12-,13-,14+,15-/m0/s1
AuxInfo	1/1/N:3,5,1,6,4,7,2,9,8,11,10,13,12,14,15,16,17/F:m/rA:43cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s6;;;s8s10;s8s11;s4s13;s7s12;s2s10s14;s9s11s15;s1;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:;.5179,.8914,0;.5159,-.8934,0;1.5496,-.8954,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;-.5,.0007,0;.2685,1.3247,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;
Duplicates	ChEBI29130_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p7.sdf