CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29130_p0 (8597)

Formula C₁₅H₂₄N₂

MW 232.37

InChIKey BWKNRAAXVUYXAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.3445

PSA 6.48

MR 78.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.23478

PM7_Total_Energy_ev -2538.64167

PM7_Electronic_Energy_ev -20476.15881

PM7_Dipole_Debye 3.65365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.217

PM7_LUMO_Energy_ev 2.038

PM7_COSMO_Area_square_ang 255.86

PM7_COSMO_Volue_cubic_ang 303.79

PM7_Electron_Affinity_ev -2.038

PM7_Ionization_Energy_ev 7.217

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -2.5895

PM7_Electronigativity_ev 2.5895

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 0.7245283900594274

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

SMILES C1=CN2CC3CC(C2CC1)CN4C3CCCC4

Canonical_SMILES C1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(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

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/t12-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:3,5,1,6,4,7,2,9,8,11,10,13,12,14,15,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI29130_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.sdf

Formula	C₁₅H₂₄N₂
MW	232.37
InChIKey	BWKNRAAXVUYXAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.3445
PSA	6.48
MR	78.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.23478
PM7_Total_Energy_ev	-2538.64167
PM7_Electronic_Energy_ev	-20476.15881
PM7_Dipole_Debye	3.65365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.217
PM7_LUMO_Energy_ev	2.038
PM7_COSMO_Area_square_ang	255.86
PM7_COSMO_Volue_cubic_ang	303.79
PM7_Electron_Affinity_ev	-2.038
PM7_Ionization_Energy_ev	7.217
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-2.5895
PM7_Electronigativity_ev	2.5895
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	0.7245283900594274
OPENEYE_Name	(1~{S},2~{R},7~{S},9~{S},10~{S},15~{R})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-ene
SMILES	C1=CN2CC3CC(C2CC1)CN4C3CCCC4
Canonical_SMILES	C1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(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
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/t12-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:3,5,1,6,4,7,2,9,8,11,10,13,12,14,15,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI29130_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29130_p0.sdf