CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3699_t0 (1452)

Formula C₁₀H₁₆N₆S

MW 252.34

InChIKey AQIXAKUUQRKLND-OYTYBXLCNA-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 2

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 80.83659

PM7_Total_Energy_ev -2736.99738

PM7_Electronic_Energy_ev -18029.23214

PM7_Dipole_Debye 4.79416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 278.21

PM7_COSMO_Volue_cubic_ang 314.04

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.278793575869215

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

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

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

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/h12-13,15H

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;s1w5;s2s4;s5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-5.3386,-2.9154,0;1.3131,.9519,0;;-.3065,.9519,0;-3.9387,-3.9353,0;-1.2577,1.2606,0;-5.5219,-4.6377,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-6.333,-2.8096,0;1.0014,0,0;-4.3442,-3.0212,0;.5007,1.5426,0;-4.5275,-4.7436,0;-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;-5.469,-4.1405,0;-5.5748,-5.1349,0;-6.0191,-4.5848,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;.4999,2.0426,0;-4.3248,-5.2006,0;-2.7415,-4.4982,0;

Duplicates ChEBI3699_t0;ChEBI50362_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.sdf

Formula	C₁₀H₁₆N₆S
MW	252.34
InChIKey	AQIXAKUUQRKLND-OYTYBXLCNA-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	2
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	80.83659
PM7_Total_Energy_ev	-2736.99738
PM7_Electronic_Energy_ev	-18029.23214
PM7_Dipole_Debye	4.79416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	278.21
PM7_COSMO_Volue_cubic_ang	314.04
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.278793575869215
OPENEYE_Name	2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILES	C(#N)N=C(NC)NCCSCc1c([nH]cn1)C
Canonical_SMILES	N#C/N=C(NCCSCc1nc[nH]c1C)/NC
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/h12-13,15H
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;s1w5;s2s4;s5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-5.3386,-2.9154,0;1.3131,.9519,0;;-.3065,.9519,0;-3.9387,-3.9353,0;-1.2577,1.2606,0;-5.5219,-4.6377,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-6.333,-2.8096,0;1.0014,0,0;-4.3442,-3.0212,0;.5007,1.5426,0;-4.5275,-4.7436,0;-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;-5.469,-4.1405,0;-5.5748,-5.1349,0;-6.0191,-4.5848,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;.4999,2.0426,0;-4.3248,-5.2006,0;-2.7415,-4.4982,0;
Duplicates	ChEBI3699_t0;ChEBI50362_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3699_t0.sdf