CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188058_p0_t0 (102424)

Formula C₈H₁₀N₄S

MW 194.25

InChIKey MYWZDHHBMWNLCN-GLQJTRGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 2.1287

PSA 115.56

MR 58.6258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.0293

PM7_Total_Energy_ev -2038.0173

PM7_Electronic_Energy_ev -10854.6749

PM7_Dipole_Debye 0.18267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 229.14

PM7_COSMO_Volue_cubic_ang 229.89

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 2.573044058744993

OPENEYE_Name 3-[(~{E})-(4-aminophenyl)methyleneamino]isothiourea

SMILES c1cc(ccc1C=NN=C(N)S)N

Canonical_SMILES Nc1ccc(cc1)/C=N/N=C(S)/N

InChI 1/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/f/h13H,10H2

InChI_3D 1S/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/b11-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,11,12,9,10,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCNNNNSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7;w8s9;s6;s8;s8;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;2.5981,-2.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;2.5981,-2,0;3.0311,-2.75,0;2.1651,-4.25,0;

Duplicates ChEBI188058_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.sdf

Formula	C₈H₁₀N₄S
MW	194.25
InChIKey	MYWZDHHBMWNLCN-GLQJTRGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	2.1287
PSA	115.56
MR	58.6258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.0293
PM7_Total_Energy_ev	-2038.0173
PM7_Electronic_Energy_ev	-10854.6749
PM7_Dipole_Debye	0.18267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	229.14
PM7_COSMO_Volue_cubic_ang	229.89
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	2.573044058744993
OPENEYE_Name	3-[(~{E})-(4-aminophenyl)methyleneamino]isothiourea
SMILES	c1cc(ccc1C=NN=C(N)S)N
Canonical_SMILES	Nc1ccc(cc1)/C=N/N=C(S)/N
InChI	1/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/f/h13H,10H2
InChI_3D	1S/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/b11-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,11,12,9,10,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCNNNNSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7;w8s9;s6;s8;s8;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;2.5981,-2.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;2.5981,-2,0;3.0311,-2.75,0;2.1651,-4.25,0;
Duplicates	ChEBI188058_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188058_p0_t0.sdf