CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39185_s0_t0 (12671)

Formula C₈H₁₀ClN₅O₃S

MW 291.71

InChIKey NWWZPOKUUAIXIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.3136

PSA 118.86

MR 74.1205

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.59038

PM7_Total_Energy_ev -3372.99562

PM7_Electronic_Energy_ev -21301.58925

PM7_Dipole_Debye 9.2481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 269.59

PM7_COSMO_Volue_cubic_ang 300.68

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.5965

PM7_Electronigativity_ev 5.5965

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.6826351851851853

OPENEYE_Name (~{N}~{E})-~{N}-[3-[(2-chlorothiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

SMILES c1c(sc(n1)Cl)CN2C(=N[N+](=O)[O-])N(COC2)C

Canonical_SMILES CN1COCN(/C/1=N/[N](=O)O)Cc1cnc(s1)Cl

InChI 1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3

InChI_3D 1S/C8H11ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3,(H,15,16)/b11-8+

AuxInfo 1/0/N:7,1,8,5,6,2,3,4,18,9,10,11,12,13,14,15,16,17/E:(15,16)/CRV:14.5/rA:28nCCCCCCCCNNNNN+O-OOSClHHHHHHHHHH/rB:d1;;;;;;s2;s1d3;w4;s4s5s7;s4s6s8;s10;s13;d13;s5s6;s2s3;s3;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:2.6982,-1.5,0;2.5981,-.505,0;4.1817,-.8447,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.6773,-1.71,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;.866,-2.5,0;1.7321,-1,0;0,2.0104,0;3.5112,-.0967,0;5.1765,-.7433,0;2.3255,-1.8334,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.4822,-.4364,0;1.9834,.4289,0;

Duplicates ChEBI39185_s0_t0;ChEBI39185_s0_t1;ChEBI39186_t0;ChEBI39186_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.sdf

Formula	C₈H₁₀ClN₅O₃S
MW	291.71
InChIKey	NWWZPOKUUAIXIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.3136
PSA	118.86
MR	74.1205
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.59038
PM7_Total_Energy_ev	-3372.99562
PM7_Electronic_Energy_ev	-21301.58925
PM7_Dipole_Debye	9.2481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	269.59
PM7_COSMO_Volue_cubic_ang	300.68
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.5965
PM7_Electronigativity_ev	5.5965
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.6826351851851853
OPENEYE_Name	(~{N}~{E})-~{N}-[3-[(2-chlorothiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILES	c1c(sc(n1)Cl)CN2C(=N[N+](=O)[O-])N(COC2)C
Canonical_SMILES	CN1COCN(/C/1=N/[N](=O)O)Cc1cnc(s1)Cl
InChI	1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3
InChI_3D	1S/C8H11ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3,(H,15,16)/b11-8+
AuxInfo	1/0/N:7,1,8,5,6,2,3,4,18,9,10,11,12,13,14,15,16,17/E:(15,16)/CRV:14.5/rA:28nCCCCCCCCNNNNN+O-OOSClHHHHHHHHHH/rB:d1;;;;;;s2;s1d3;w4;s4s5s7;s4s6s8;s10;s13;d13;s5s6;s2s3;s3;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:2.6982,-1.5,0;2.5981,-.505,0;4.1817,-.8447,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.6773,-1.71,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;.866,-2.5,0;1.7321,-1,0;0,2.0104,0;3.5112,-.0967,0;5.1765,-.7433,0;2.3255,-1.8334,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.4822,-.4364,0;1.9834,.4289,0;
Duplicates	ChEBI39185_s0_t0;ChEBI39185_s0_t1;ChEBI39186_t0;ChEBI39186_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39185_s0_t0.sdf