CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2609_p7 (690)

Formula C₁₅H₂₆N₂

MW 234.38

InChIKey SKOLRLSBMUGVOY-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 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8641

PSA 21.05

MR 80.7421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 412.574

PM7_Total_Energy_ev -2547.99182

PM7_Electronic_Energy_ev -20670.82995

PM7_Dipole_Debye 7.07078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.744

PM7_LUMO_Energy_ev -6.969

PM7_COSMO_Area_square_ang 267.1

PM7_COSMO_Volue_cubic_ang 310.52

PM7_Electron_Affinity_ev 6.969

PM7_Ionization_Energy_ev 16.744

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -11.8565

PM7_Electronigativity_ev 11.8565

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 14.38123705882353

OPENEYE_Name (1~{S},2~{S},9~{R},10~{R},15~{R})-3,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-7-ene

SMILES C1=C2CCC[NH2+]C2C3CC1C4CCCC[NH+]4C3

Canonical_SMILES C1CC[C@H]2[N@H+](C1)C[C@@H]1C[C@@H]2C=C2[C@H]1[NH2+]CCC2

InChI 1/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/fC15H26N2/h16-17H/q+2

InChI_3D 1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/t12-,13-,14+,15+/m0/s1

AuxInfo 1/1/N:5,6,4,3,7,9,10,1,8,11,2,12,14,15,13,16,17/F:m/rA:43cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s5;;s4;s6;;s1s8;s2;s8s11s13;s7s12;s9s13;s10s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;/rC:2.0494,1.7695,0;1.5438,.8915,0;.5179,.8914,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;.5159,-.8934,0;5.6268,.8787,0;4.0852,-.0094,0;3.0749,1.7695,0;2.0598,-.0019,0;3.0853,.0033,0;4.0856,1.7563,0;1.5496,-.8954,0;4.6057,.871,0;1.7992,2.2024,0;.0484,1.0632,0;.6051,1.3837,0;-.3833,-.3211,0;-.3824,.3221,0;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;.6021,-1.3859,0;.046,-1.0641,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;1.5598,-.0031,0;3.0834,-.4967,0;4.5856,1.7613,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.8524,1.3059,0;

Duplicates ChEBI2609_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.sdf

Formula	C₁₅H₂₆N₂
MW	234.38
InChIKey	SKOLRLSBMUGVOY-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	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8641
PSA	21.05
MR	80.7421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	412.574
PM7_Total_Energy_ev	-2547.99182
PM7_Electronic_Energy_ev	-20670.82995
PM7_Dipole_Debye	7.07078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.744
PM7_LUMO_Energy_ev	-6.969
PM7_COSMO_Area_square_ang	267.1
PM7_COSMO_Volue_cubic_ang	310.52
PM7_Electron_Affinity_ev	6.969
PM7_Ionization_Energy_ev	16.744
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-11.8565
PM7_Electronigativity_ev	11.8565
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	14.38123705882353
OPENEYE_Name	(1~{S},2~{S},9~{R},10~{R},15~{R})-3,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-7-ene
SMILES	C1=C2CCC[NH2+]C2C3CC1C4CCCC[NH+]4C3
Canonical_SMILES	C1CC[C@H]2[N@H+](C1)C[C@@H]1C[C@@H]2C=C2[C@H]1[NH2+]CCC2
InChI	1/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/fC15H26N2/h16-17H/q+2
InChI_3D	1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/t12-,13-,14+,15+/m0/s1
AuxInfo	1/1/N:5,6,4,3,7,9,10,1,8,11,2,12,14,15,13,16,17/F:m/rA:43cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s5;;s4;s6;;s1s8;s2;s8s11s13;s7s12;s9s13;s10s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;/rC:2.0494,1.7695,0;1.5438,.8915,0;.5179,.8914,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;.5159,-.8934,0;5.6268,.8787,0;4.0852,-.0094,0;3.0749,1.7695,0;2.0598,-.0019,0;3.0853,.0033,0;4.0856,1.7563,0;1.5496,-.8954,0;4.6057,.871,0;1.7992,2.2024,0;.0484,1.0632,0;.6051,1.3837,0;-.3833,-.3211,0;-.3824,.3221,0;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;.6021,-1.3859,0;.046,-1.0641,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;1.5598,-.0031,0;3.0834,-.4967,0;4.5856,1.7613,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.8524,1.3059,0;
Duplicates	ChEBI2609_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p7.sdf