CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109325_p0_t0 (10010)

Formula C₁₂H₁₇N₅S

MW 263.36

InChIKey TYXAXVVRHFQXPY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 1.9102

PSA 92.54

MR 80.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.88112

PM7_Total_Energy_ev -2809.04025

PM7_Electronic_Energy_ev -19156.45581

PM7_Dipole_Debye 6.76521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 295.06

PM7_COSMO_Volue_cubic_ang 322.57

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.846114393442623

OPENEYE_Name (~{N}~{E},1~{Z})-~{N}-(1-pyridazin-3-ylpropylidene)pyrrolidine-1-carbohydrazonothioic acid

SMILES c1cc(nnc1)C(=NN=C(N2CCCC2)S)CC

Canonical_SMILES CC/C(=NN=C(N1CCCC1)/S)/c1cccnn1

InChI 1/C12H17N5S/c1-2-10(11-6-5-7-13-14-11)15-16-12(18)17-8-3-4-9-17/h5-7H,2-4,8-9H2,1H3,(H,16,18)/f/h18H

InChI_3D 1S/C12H17N5S/c1-2-10(11-6-5-7-13-14-11)15-16-12(18)17-8-3-4-9-17/h5-7H,2-4,8-9H2,1H3,(H,16,18)/b15-10+

AuxInfo 1/1/N:11,12,7,8,1,2,3,9,10,5,4,6,13,14,15,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s7;s7;s8;;s5s11;d3;d4s13;w5;w6s15;s6s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s18;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.6001,-.5012,0;5.1989,-.0048,0;7.6506,-.8434,0;7.15,-1.7107,0;6.9795,-.1021,0;6.1698,-1.505,0;2.5974,-2.5012,0;2.5988,-1.5012,0;.8674,1.5126,0;1.7348,1.0051,0;3.4668,-.0024,0;4.3322,-.5036,0;6.0642,-.506,0;5.2003,.9952,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;8.0554,-1.1368,0;7.9845,-.4711,0;6.9963,-2.1865,0;7.607,-1.9137,0;7.3838,.1921,0;6.73,.3312,0;5.6698,-1.5056,0;6.1184,-2.0024,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;2.0988,-1.5005,0;3.0987,-1.5019,0;4.7676,1.2458,0;

Duplicates CHEMBL109325_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.sdf

Formula	C₁₂H₁₇N₅S
MW	263.36
InChIKey	TYXAXVVRHFQXPY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	1.9102
PSA	92.54
MR	80.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.88112
PM7_Total_Energy_ev	-2809.04025
PM7_Electronic_Energy_ev	-19156.45581
PM7_Dipole_Debye	6.76521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	295.06
PM7_COSMO_Volue_cubic_ang	322.57
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.846114393442623
OPENEYE_Name	(~{N}~{E},1~{Z})-~{N}-(1-pyridazin-3-ylpropylidene)pyrrolidine-1-carbohydrazonothioic acid
SMILES	c1cc(nnc1)C(=NN=C(N2CCCC2)S)CC
Canonical_SMILES	CC/C(=NN=C(N1CCCC1)/S)/c1cccnn1
InChI	1/C12H17N5S/c1-2-10(11-6-5-7-13-14-11)15-16-12(18)17-8-3-4-9-17/h5-7H,2-4,8-9H2,1H3,(H,16,18)/f/h18H
InChI_3D	1S/C12H17N5S/c1-2-10(11-6-5-7-13-14-11)15-16-12(18)17-8-3-4-9-17/h5-7H,2-4,8-9H2,1H3,(H,16,18)/b15-10+
AuxInfo	1/1/N:11,12,7,8,1,2,3,9,10,5,4,6,13,14,15,16,17,18/E:(3,4)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s7;s7;s8;;s5s11;d3;d4s13;w5;w6s15;s6s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s18;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.6001,-.5012,0;5.1989,-.0048,0;7.6506,-.8434,0;7.15,-1.7107,0;6.9795,-.1021,0;6.1698,-1.505,0;2.5974,-2.5012,0;2.5988,-1.5012,0;.8674,1.5126,0;1.7348,1.0051,0;3.4668,-.0024,0;4.3322,-.5036,0;6.0642,-.506,0;5.2003,.9952,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;8.0554,-1.1368,0;7.9845,-.4711,0;6.9963,-2.1865,0;7.607,-1.9137,0;7.3838,.1921,0;6.73,.3312,0;5.6698,-1.5056,0;6.1184,-2.0024,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;2.0988,-1.5005,0;3.0987,-1.5019,0;4.7676,1.2458,0;
Duplicates	CHEMBL109325_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109325_p0_t0.sdf