CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102924_s0_p0 (3033)

Formula C₁₁H₂₃N₅

MW 225.34

InChIKey MSYHKTZFEGULNG-YTOXJTSSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.50508

PSA 97.72

MR 66.6415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.95286

PM7_Total_Energy_ev -2591.96587

PM7_Electronic_Energy_ev -16125.04867

PM7_Dipole_Debye 6.74315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev 1.019

PM7_COSMO_Area_square_ang 313.89

PM7_COSMO_Volue_cubic_ang 316.79

PM7_Electron_Affinity_ev -1.019

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -3.982

PM7_Electronigativity_ev 3.982

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 1.5853153369326134

OPENEYE_Name 1-[7-(2-cyanoethylamino)heptyl]guanidine

SMILES C(#N)CCNCCCCCCCNC(=N)N

Canonical_SMILES N#CCCNCCCCCCCNC(=N)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)/f/h13,16H,14H2

InChI_3D 1S/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)

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/rA:39nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3;s7;s8;t1;w2;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;/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;

Duplicates CHEMBL102924_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.sdf

Formula	C₁₁H₂₃N₅
MW	225.34
InChIKey	MSYHKTZFEGULNG-YTOXJTSSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.50508
PSA	97.72
MR	66.6415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.95286
PM7_Total_Energy_ev	-2591.96587
PM7_Electronic_Energy_ev	-16125.04867
PM7_Dipole_Debye	6.74315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	1.019
PM7_COSMO_Area_square_ang	313.89
PM7_COSMO_Volue_cubic_ang	316.79
PM7_Electron_Affinity_ev	-1.019
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-3.982
PM7_Electronigativity_ev	3.982
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	1.5853153369326134
OPENEYE_Name	1-[7-(2-cyanoethylamino)heptyl]guanidine
SMILES	C(#N)CCNCCCCCCCNC(=N)N
Canonical_SMILES	N#CCCNCCCCCCCNC(=N)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)/f/h13,16H,14H2
InChI_3D	1S/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)
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/rA:39nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3;s7;s8;t1;w2;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;/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;
Duplicates	CHEMBL102924_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102924_s0_p0.sdf