CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2609_p0 (689)

Formula C₁₅H₂₄N₂

MW 232.37

InChIKey SKOLRLSBMUGVOY-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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.4357

PSA 15.27

MR 78.8167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.38166

PM7_Total_Energy_ev -2535.89189

PM7_Electronic_Energy_ev -19982.89089

PM7_Dipole_Debye 1.93019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev 1.041

PM7_COSMO_Area_square_ang 263.31

PM7_COSMO_Volue_cubic_ang 302.41

PM7_Electron_Affinity_ev -1.041

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -3.599

PM7_Electronigativity_ev 3.599

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 1.3957759698275862

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

SMILES C1=C2CCCNC2C3CC1C4CCCCN4C3

Canonical_SMILES C1CC[C@H]2N(C1)C[C@@H]1C[C@@H]2C=C2[C@H]1NCCC2

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

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

AuxInfo 1/0/N:5,6,4,3,7,9,10,1,8,11,2,12,14,15,13,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8002,-1.3281,0;

Duplicates ChEBI2609_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.sdf

Formula	C₁₅H₂₄N₂
MW	232.37
InChIKey	SKOLRLSBMUGVOY-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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.4357
PSA	15.27
MR	78.8167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.38166
PM7_Total_Energy_ev	-2535.89189
PM7_Electronic_Energy_ev	-19982.89089
PM7_Dipole_Debye	1.93019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	1.041
PM7_COSMO_Area_square_ang	263.31
PM7_COSMO_Volue_cubic_ang	302.41
PM7_Electron_Affinity_ev	-1.041
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-3.599
PM7_Electronigativity_ev	3.599
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	1.3957759698275862
OPENEYE_Name	(1~{S},2~{S},9~{R},10~{R},15~{R})-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-7-ene
SMILES	C1=C2CCCNC2C3CC1C4CCCCN4C3
Canonical_SMILES	C1CC[C@H]2N(C1)C[C@@H]1C[C@@H]2C=C2[C@H]1NCCC2
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
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/t12-,13-,14+,15+/m0/s1
AuxInfo	1/0/N:5,6,4,3,7,9,10,1,8,11,2,12,14,15,13,16,17/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8002,-1.3281,0;
Duplicates	ChEBI2609_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2609_p0.sdf