CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3699_t1 (1453)

Formula C₁₀H₁₆N₆S

MW 252.34

InChIKey AQIXAKUUQRKLND-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.37918

PSA 114.19

MR 69.1831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.28672

PM7_Total_Energy_ev -2736.77246

PM7_Electronic_Energy_ev -17924.545

PM7_Dipole_Debye 3.64151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 278.99

PM7_COSMO_Volue_cubic_ang 313.54

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.1433220627233944

OPENEYE_Name 1-cyano-2-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

SMILES C(#N)NC(=NC)NCCSCc1c([nH]cn1)C

Canonical_SMILES N#CN/C(=NC)/NCCSCc1nc[nH]c1C

InChI 1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/f/h13-15H

InChI_3D 1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

AuxInfo 1/1/N:6,7,9,10,8,1,2,4,3,5,11,15,16,13,14,12,17/F:m/rA:33nCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHH/rB:;;d3;;s4;;s3;;s9;t1;d2s3;s1s5;s2s4;w5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;/rC:-2.7221,-6.6776,0;1.3131,.9519,0;;-.3065,.9519,0;-2.5388,-4.9553,0;-1.2577,1.2606,0;-1.1389,-5.9752,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-2.3166,-7.5917,0;1.0014,0,0;-3.1276,-5.7635,0;.5007,1.5426,0;-1.5444,-5.0611,0;-2.9443,-4.0412,0;-1.1777,-1.6165,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.5959,-6.178,0;-.6818,-5.7724,0;-.9361,-6.4322,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.6248,-5.7106,0;.4999,2.0426,0;-3.4415,-3.9883,0;

Duplicates ChEBI3699_t1;ChEBI50362_m1_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.sdf

Formula	C₁₀H₁₆N₆S
MW	252.34
InChIKey	AQIXAKUUQRKLND-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.37918
PSA	114.19
MR	69.1831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.28672
PM7_Total_Energy_ev	-2736.77246
PM7_Electronic_Energy_ev	-17924.545
PM7_Dipole_Debye	3.64151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	278.99
PM7_COSMO_Volue_cubic_ang	313.54
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.1433220627233944
OPENEYE_Name	1-cyano-2-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILES	C(#N)NC(=NC)NCCSCc1c([nH]cn1)C
Canonical_SMILES	N#CN/C(=NC)/NCCSCc1nc[nH]c1C
InChI	1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/f/h13-15H
InChI_3D	1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
AuxInfo	1/1/N:6,7,9,10,8,1,2,4,3,5,11,15,16,13,14,12,17/F:m/rA:33nCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHH/rB:;;d3;;s4;;s3;;s9;t1;d2s3;s1s5;s2s4;w5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;/rC:-2.7221,-6.6776,0;1.3131,.9519,0;;-.3065,.9519,0;-2.5388,-4.9553,0;-1.2577,1.2606,0;-1.1389,-5.9752,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-2.3166,-7.5917,0;1.0014,0,0;-3.1276,-5.7635,0;.5007,1.5426,0;-1.5444,-5.0611,0;-2.9443,-4.0412,0;-1.1777,-1.6165,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.5959,-6.178,0;-.6818,-5.7724,0;-.9361,-6.4322,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.6248,-5.7106,0;.4999,2.0426,0;-3.4415,-3.9883,0;
Duplicates	ChEBI3699_t1;ChEBI50362_m1_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t1.sdf