CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39177_t0 (12667)

Formula C₆H₈ClN₅O₂S

MW 249.67

InChIKey PGOOBECODWQEAB-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

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 1.48

logP 1.8496

PSA 127.21

MR 57.5169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.25299

PM7_Total_Energy_ev -2805.79121

PM7_Electronic_Energy_ev -15171.025

PM7_Dipole_Debye 6.4004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 253.2

PM7_COSMO_Volue_cubic_ang 258.01

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -5.9885

PM7_Electronigativity_ev 5.9885

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 4.248564417723019

OPENEYE_Name 1-[(2-chlorothiazol-5-yl)methyl]-3-methyl-2-nitro-guanidine

SMILES c1c(sc(n1)Cl)CNC(=N[N+](=O)[O-])NC

Canonical_SMILES CN/C(=N[N](=O)O)/NCc1cnc(s1)Cl

InChI 1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H

InChI_3D 1S/C6H9ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H,13,14)(H2,8,10,11)

AuxInfo 1/1/N:5,1,6,2,3,4,15,9,7,10,8,11,12,13,14/E:(13,14)/F:m/E:m/CRV:12.5/rA:23nCCCCCCNNNNN+O-OSClHHHHHHHH/rB:d1;;;;s2;s1d3;w4;s4s5;s4s6;s8;s11;d11;s2s3;s3;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.9517,.8998,0;-3.4863,-.7477,0;-1.2577,1.2606,0;1.0014,0,0;-3.9029,1.2084,0;-2.7434,-.0783,0;-2.2089,1.5692,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-3.3683,2.8559,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-3.821,-.3763,0;-3.1516,-1.1191,0;-3.8578,-1.0824,0;-1.1034,1.7361,0;-1.412,.785,0;-2.2679,-.2326,0;-2.313,2.0582,0;

Duplicates ChEBI39177_t0;ChEBI39177_t1;ChEBI39178_s0_t0;ChEBI39178_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.sdf

Formula	C₆H₈ClN₅O₂S
MW	249.67
InChIKey	PGOOBECODWQEAB-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
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	1.48
logP	1.8496
PSA	127.21
MR	57.5169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.25299
PM7_Total_Energy_ev	-2805.79121
PM7_Electronic_Energy_ev	-15171.025
PM7_Dipole_Debye	6.4004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	253.2
PM7_COSMO_Volue_cubic_ang	258.01
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-5.9885
PM7_Electronigativity_ev	5.9885
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	4.248564417723019
OPENEYE_Name	1-[(2-chlorothiazol-5-yl)methyl]-3-methyl-2-nitro-guanidine
SMILES	c1c(sc(n1)Cl)CNC(=N[N+](=O)[O-])NC
Canonical_SMILES	CN/C(=N[N](=O)O)/NCc1cnc(s1)Cl
InChI	1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H
InChI_3D	1S/C6H9ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H,13,14)(H2,8,10,11)
AuxInfo	1/1/N:5,1,6,2,3,4,15,9,7,10,8,11,12,13,14/E:(13,14)/F:m/E:m/CRV:12.5/rA:23nCCCCCCNNNNN+O-OSClHHHHHHHH/rB:d1;;;;s2;s1d3;w4;s4s5;s4s6;s8;s11;d11;s2s3;s3;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.9517,.8998,0;-3.4863,-.7477,0;-1.2577,1.2606,0;1.0014,0,0;-3.9029,1.2084,0;-2.7434,-.0783,0;-2.2089,1.5692,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-3.3683,2.8559,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-3.821,-.3763,0;-3.1516,-1.1191,0;-3.8578,-1.0824,0;-1.1034,1.7361,0;-1.412,.785,0;-2.2679,-.2326,0;-2.313,2.0582,0;
Duplicates	ChEBI39177_t0;ChEBI39177_t1;ChEBI39178_s0_t0;ChEBI39178_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39177_t0.sdf