CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199366_t0 (2542329)

Formula C₁₂H₁₅N₅O₂S

MW 293.34

InChIKey LTRLGXLECDBPKN-VPQZEOPVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 2.67048

PSA 135.17

MR 79.3129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.28213

PM7_Total_Energy_ev -3370.63549

PM7_Electronic_Energy_ev -22633.32864

PM7_Dipole_Debye 9.7012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 310.16

PM7_COSMO_Volue_cubic_ang 352.41

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.5085

PM7_Electronigativity_ev 5.5085

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.8600142793537717

OPENEYE_Name 2-cyano-1-methyl-3-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine

SMILES C(#N)N=C(NC)NCCSCc1cccc(c1)[N+](=O)[O-]

Canonical_SMILES N#C/N=C(/NCCSCc1cccc(c1)[N](=O)O)NC

InChI 1/C12H15N5O2S/c1-14-12(16-9-13)15-5-6-20-8-10-3-2-4-11(7-10)17(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C12H16N5O2S/c1-14-12(16-9-13)15-5-6-20-8-10-3-2-4-11(7-10)17(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)(H2,14,15,16)

AuxInfo 1/1/N:9,2,3,4,11,12,5,10,1,6,7,8,13,15,16,14,17,18,19,20/E:(18,19)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;;s11;t1;s1w8;s8s9;s8s11;s7;s17;d17;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:4.3243,-4.5075,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1925,-3.0088,0;6.0564,-4.51,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;4.3229,-5.5075,0;4.3258,-3.5075,0;6.0578,-3.51,0;5.194,-2.0088,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5564,-4.5093,0;6.5564,-4.5108,0;6.0557,-5.01,0;1.4822,-.4364,0;1.9834,.4289,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;6.4912,-3.2607,0;5.6274,-1.7594,0;

Duplicates CHEMBL5199366_t0;CHEMBL5199366_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.sdf

Formula	C₁₂H₁₅N₅O₂S
MW	293.34
InChIKey	LTRLGXLECDBPKN-VPQZEOPVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	2.67048
PSA	135.17
MR	79.3129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.28213
PM7_Total_Energy_ev	-3370.63549
PM7_Electronic_Energy_ev	-22633.32864
PM7_Dipole_Debye	9.7012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	310.16
PM7_COSMO_Volue_cubic_ang	352.41
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.5085
PM7_Electronigativity_ev	5.5085
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.8600142793537717
OPENEYE_Name	2-cyano-1-methyl-3-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
SMILES	C(#N)N=C(NC)NCCSCc1cccc(c1)[N+](=O)[O-]
Canonical_SMILES	N#C/N=C(/NCCSCc1cccc(c1)[N](=O)O)NC
InChI	1/C12H15N5O2S/c1-14-12(16-9-13)15-5-6-20-8-10-3-2-4-11(7-10)17(18)19/h2-4,7H,5-6,8H2,1H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C12H16N5O2S/c1-14-12(16-9-13)15-5-6-20-8-10-3-2-4-11(7-10)17(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)(H2,14,15,16)
AuxInfo	1/1/N:9,2,3,4,11,12,5,10,1,6,7,8,13,15,16,14,17,18,19,20/E:(18,19)/F:m/E:m/CRV:17.5/rA:35nCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;;s11;t1;s1w8;s8s9;s8s11;s7;s17;d17;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:4.3243,-4.5075,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1925,-3.0088,0;6.0564,-4.51,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;4.3229,-5.5075,0;4.3258,-3.5075,0;6.0578,-3.51,0;5.194,-2.0088,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5564,-4.5093,0;6.5564,-4.5108,0;6.0557,-5.01,0;1.4822,-.4364,0;1.9834,.4289,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;6.4912,-3.2607,0;5.6274,-1.7594,0;
Duplicates	CHEMBL5199366_t0;CHEMBL5199366_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199366_t0.sdf