CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102267_p0 (2414)

Formula C₁₆H₃₇N₃

MW 271.49

InChIKey ZWZITQBHEXYRNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.9661

PSA 64.07

MR 87.2425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.98326

PM7_Total_Energy_ev -3024.59045

PM7_Electronic_Energy_ev -21391.24491

PM7_Dipole_Debye 1.94208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev 3.097

PM7_COSMO_Area_square_ang 403.35

PM7_COSMO_Volue_cubic_ang 411.26

PM7_Electron_Affinity_ev -3.097

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 12.083

PM7_Global_Hardness_ev 6.0415

PM7_Global_Softness_ev 0.16552180749813789

PM7_Chemical_Potential_ev -2.9445

PM7_Electronigativity_ev 2.9445

PM7_Back_Donation_Energy_ev -1.510375

PM7_Electrophilicity_ev 0.7175436770669535

OPENEYE_Name ~{N}'-(8-aminooctyl)octane-1,8-diamine

SMILES C(CCCCNCCCCCCCCN)CCCN

Canonical_SMILES NCCCCCCCCNCCCCCCCCN

InChI 1/C16H37N3/c17-13-9-5-1-3-7-11-15-19-16-12-8-4-2-6-10-14-18/h19H,1-18H2

InChI_3D 1S/C16H37N3/c17-13-9-5-1-3-7-11-15-19-16-12-8-4-2-6-10-14-18/h19H,1-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;7.5,4.3301,0;1,0,0;7,3.4641,0;-1,0,0;8,5.1962,0;2,0,0;6.5,2.5981,0;-2,0,0;8.5,6.0622,0;3,0,0;6,1.732,0;-3,0,0;9,6.9282,0;4,0,0;5.5,.866,0;-4,0,0;9.5,7.7942,0;5,0,0;0,-.5,0;0,.5,0;7.067,4.5801,0;7.933,4.0801,0;1,.5,0;1,-.5,0;7.433,3.2141,0;6.567,3.7141,0;-1,-.5,0;-1,.5,0;7.567,5.4462,0;8.433,4.9462,0;2,.5,0;2,-.5,0;6.933,2.3481,0;6.067,2.8481,0;-2,-.5,0;-2,.5,0;8.067,6.3122,0;8.933,5.8122,0;3,.5,0;3,-.5,0;6.433,1.482,0;5.567,1.982,0;-3,-.5,0;-3,.5,0;8.567,7.1782,0;9.433,6.6782,0;4,.5,0;4,-.5,0;5.933,.616,0;5.067,1.116,0;-4.25,-.433,0;-4.25,.433,0;9.25,8.2272,0;10,7.7942,0;5.25,-.433,0;

Duplicates CHEMBL102267_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.sdf

Formula	C₁₆H₃₇N₃
MW	271.49
InChIKey	ZWZITQBHEXYRNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.9661
PSA	64.07
MR	87.2425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.98326
PM7_Total_Energy_ev	-3024.59045
PM7_Electronic_Energy_ev	-21391.24491
PM7_Dipole_Debye	1.94208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	3.097
PM7_COSMO_Area_square_ang	403.35
PM7_COSMO_Volue_cubic_ang	411.26
PM7_Electron_Affinity_ev	-3.097
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	12.083
PM7_Global_Hardness_ev	6.0415
PM7_Global_Softness_ev	0.16552180749813789
PM7_Chemical_Potential_ev	-2.9445
PM7_Electronigativity_ev	2.9445
PM7_Back_Donation_Energy_ev	-1.510375
PM7_Electrophilicity_ev	0.7175436770669535
OPENEYE_Name	~{N}'-(8-aminooctyl)octane-1,8-diamine
SMILES	C(CCCCNCCCCCCCCN)CCCN
Canonical_SMILES	NCCCCCCCCNCCCCCCCCN
InChI	1/C16H37N3/c17-13-9-5-1-3-7-11-15-19-16-12-8-4-2-6-10-14-18/h19H,1-18H2
InChI_3D	1S/C16H37N3/c17-13-9-5-1-3-7-11-15-19-16-12-8-4-2-6-10-14-18/h19H,1-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;7.5,4.3301,0;1,0,0;7,3.4641,0;-1,0,0;8,5.1962,0;2,0,0;6.5,2.5981,0;-2,0,0;8.5,6.0622,0;3,0,0;6,1.732,0;-3,0,0;9,6.9282,0;4,0,0;5.5,.866,0;-4,0,0;9.5,7.7942,0;5,0,0;0,-.5,0;0,.5,0;7.067,4.5801,0;7.933,4.0801,0;1,.5,0;1,-.5,0;7.433,3.2141,0;6.567,3.7141,0;-1,-.5,0;-1,.5,0;7.567,5.4462,0;8.433,4.9462,0;2,.5,0;2,-.5,0;6.933,2.3481,0;6.067,2.8481,0;-2,-.5,0;-2,.5,0;8.067,6.3122,0;8.933,5.8122,0;3,.5,0;3,-.5,0;6.433,1.482,0;5.567,1.982,0;-3,-.5,0;-3,.5,0;8.567,7.1782,0;9.433,6.6782,0;4,.5,0;4,-.5,0;5.933,.616,0;5.067,1.116,0;-4.25,-.433,0;-4.25,.433,0;9.25,8.2272,0;10,7.7942,0;5.25,-.433,0;
Duplicates	CHEMBL102267_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102267_p0.sdf