CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102924_s0_p7 (3034)

Formula C₁₁H₂₄N₅

MW 226.34

InChIKey MSYHKTZFEGULNG-YCRIKONCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.71928

PSA 99.89

MR 67.6042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.2295

PM7_Total_Energy_ev -2599.85717

PM7_Electronic_Energy_ev -16375.76888

PM7_Dipole_Debye 30.37031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.025

PM7_LUMO_Energy_ev -4.297

PM7_COSMO_Area_square_ang 316.62

PM7_COSMO_Volue_cubic_ang 320.06

PM7_Electron_Affinity_ev 4.297

PM7_Ionization_Energy_ev 11.025

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -7.661

PM7_Electronigativity_ev 7.661

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 8.723383026159334

OPENEYE_Name [amino-[7-(2-cyanoethylamino)heptylamino]methylene]ammonium

SMILES C(#N)CCNCCCCCCCNC(=[NH2+])N

Canonical_SMILES N#CCCNCCCCCCCNC(=[NH2])N

InChI 1/C11H23N5/c12-7-6-9-15-8-4-2-1-3-5-10-16-11(13)14/h15H,1-6,8-10H2,(H4,13,14,16)/p+1/fC11H24N5/h16H,13-14H2/q+1

InChI_3D 1S/C11H24N5/c12-7-6-9-15-8-4-2-1-3-5-10-16-11(13)14/h15-16H,1-6,8-10,13-14H2

AuxInfo 1/1/N:4,6,5,8,7,3,1,11,9,10,2,12,13,14,16,15/E:(13,14)/F:m/E:m/rA:40nCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3;s7;s8;t1;d2;s2;s2s10;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s16;s13;/rC:;6.5,7.7942,0;1,0,0;5,3.4641,0;5.5,4.3301,0;4.5,2.5981,0;6,5.1962,0;4,1.7321,0;2,0,0;6.5,6.0622,0;3.5,.866,0;-1,0,0;5.5,7.7942,0;7,8.6603,0;7,6.9282,0;3,0,0;1,.5,0;1,-.5,0;5.433,3.2141,0;4.567,3.7141,0;5.067,4.5801,0;5.933,4.0801,0;4.933,2.3481,0;4.067,2.8481,0;5.567,5.4462,0;6.433,4.9462,0;4.433,1.4821,0;3.567,1.9821,0;2,.5,0;2,-.5,0;6.067,6.3122,0;6.933,5.8122,0;3.933,.616,0;3.067,1.116,0;5.25,7.3612,0;6.75,9.0933,0;7.5,8.6603,0;7.5,6.9282,0;3.25,-.433,0;5.25,8.2272,0;

Duplicates CHEMBL102924_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.sdf

Formula	C₁₁H₂₄N₅
MW	226.34
InChIKey	MSYHKTZFEGULNG-YCRIKONCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.71928
PSA	99.89
MR	67.6042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.2295
PM7_Total_Energy_ev	-2599.85717
PM7_Electronic_Energy_ev	-16375.76888
PM7_Dipole_Debye	30.37031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.025
PM7_LUMO_Energy_ev	-4.297
PM7_COSMO_Area_square_ang	316.62
PM7_COSMO_Volue_cubic_ang	320.06
PM7_Electron_Affinity_ev	4.297
PM7_Ionization_Energy_ev	11.025
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-7.661
PM7_Electronigativity_ev	7.661
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	8.723383026159334
OPENEYE_Name	[amino-[7-(2-cyanoethylamino)heptylamino]methylene]ammonium
SMILES	C(#N)CCNCCCCCCCNC(=[NH2+])N
Canonical_SMILES	N#CCCNCCCCCCCNC(=[NH2])N
InChI	1/C11H23N5/c12-7-6-9-15-8-4-2-1-3-5-10-16-11(13)14/h15H,1-6,8-10H2,(H4,13,14,16)/p+1/fC11H24N5/h16H,13-14H2/q+1
InChI_3D	1S/C11H24N5/c12-7-6-9-15-8-4-2-1-3-5-10-16-11(13)14/h15-16H,1-6,8-10,13-14H2
AuxInfo	1/1/N:4,6,5,8,7,3,1,11,9,10,2,12,13,14,16,15/E:(13,14)/F:m/E:m/rA:40nCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3;s7;s8;t1;d2;s2;s2s10;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s16;s13;/rC:;6.5,7.7942,0;1,0,0;5,3.4641,0;5.5,4.3301,0;4.5,2.5981,0;6,5.1962,0;4,1.7321,0;2,0,0;6.5,6.0622,0;3.5,.866,0;-1,0,0;5.5,7.7942,0;7,8.6603,0;7,6.9282,0;3,0,0;1,.5,0;1,-.5,0;5.433,3.2141,0;4.567,3.7141,0;5.067,4.5801,0;5.933,4.0801,0;4.933,2.3481,0;4.067,2.8481,0;5.567,5.4462,0;6.433,4.9462,0;4.433,1.4821,0;3.567,1.9821,0;2,.5,0;2,-.5,0;6.067,6.3122,0;6.933,5.8122,0;3.933,.616,0;3.067,1.116,0;5.25,7.3612,0;6.75,9.0933,0;7.5,8.6603,0;7.5,6.9282,0;3.25,-.433,0;5.25,8.2272,0;
Duplicates	CHEMBL102924_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p7.sdf