CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109811_p0_t0 (10571)

Formula C₁₀H₁₃N₅S

MW 235.31

InChIKey MVKWSSXWTAEWKQ-OLRROFMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 1.6529

PSA 101.33

MR 68.6597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.10021

PM7_Total_Energy_ev -2508.60428

PM7_Electronic_Energy_ev -15384.41891

PM7_Dipole_Debye 5.64133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 271.91

PM7_COSMO_Volue_cubic_ang 291.05

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.0616412016345294

OPENEYE_Name 1-allyl-3-[(~{E})-1-pyridazin-3-ylethylideneamino]isothiourea

SMILES c1cc(nnc1)C(=NN=C(NCC=C)S)C

Canonical_SMILES C=CCN/C(=N/N=C(/c1cccnn1)C)/S

InChI 1/C10H13N5S/c1-3-6-11-10(16)15-13-8(2)9-5-4-7-12-14-9/h3-5,7H,1,6H2,2H3,(H2,11,15,16)/f/h11,16H

InChI_3D 1S/C10H13N5S/c1-3-6-11-10(16)15-13-8(2)9-5-4-7-12-14-9/h3-5,7H,1,6H2,2H3,(H2,11,15,16)/b13-8+

AuxInfo 1/1/N:5,9,6,1,2,10,3,7,4,8,15,11,13,12,14,16/F:m/rA:29nCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s4;;s7;s6;d3;d4s11;w7;w8s13;s8s10;s8;s1;s2;s3;s5;s5;s6;s9;s9;s9;s10;s10;s15;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-1.7334,-2.9952,0;-.8667,-2.4964,0;2.6001,-.5012,0;1.7307,-3,0;3.4668,-.0024,0;-.0014,-2.9976,0;.8674,1.5126,0;1.7348,1.0051,0;2.5988,-1.5012,0;1.732,-2,0;.8639,-3.4988,0;2.596,-3.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;-2.1661,-2.7446,0;-1.7341,-3.4952,0;-.866,-1.9964,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;-.252,-3.4303,0;.2492,-2.5649,0;.8632,-3.9988,0;3.0293,-3.2518,0;

Duplicates CHEMBL109811_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.sdf

Formula	C₁₀H₁₃N₅S
MW	235.31
InChIKey	MVKWSSXWTAEWKQ-OLRROFMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	1.6529
PSA	101.33
MR	68.6597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.10021
PM7_Total_Energy_ev	-2508.60428
PM7_Electronic_Energy_ev	-15384.41891
PM7_Dipole_Debye	5.64133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	271.91
PM7_COSMO_Volue_cubic_ang	291.05
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.0616412016345294
OPENEYE_Name	1-allyl-3-[(~{E})-1-pyridazin-3-ylethylideneamino]isothiourea
SMILES	c1cc(nnc1)C(=NN=C(NCC=C)S)C
Canonical_SMILES	C=CCN/C(=N/N=C(/c1cccnn1)C)/S
InChI	1/C10H13N5S/c1-3-6-11-10(16)15-13-8(2)9-5-4-7-12-14-9/h3-5,7H,1,6H2,2H3,(H2,11,15,16)/f/h11,16H
InChI_3D	1S/C10H13N5S/c1-3-6-11-10(16)15-13-8(2)9-5-4-7-12-14-9/h3-5,7H,1,6H2,2H3,(H2,11,15,16)/b13-8+
AuxInfo	1/1/N:5,9,6,1,2,10,3,7,4,8,15,11,13,12,14,16/F:m/rA:29nCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s4;;s7;s6;d3;d4s11;w7;w8s13;s8s10;s8;s1;s2;s3;s5;s5;s6;s9;s9;s9;s10;s10;s15;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-1.7334,-2.9952,0;-.8667,-2.4964,0;2.6001,-.5012,0;1.7307,-3,0;3.4668,-.0024,0;-.0014,-2.9976,0;.8674,1.5126,0;1.7348,1.0051,0;2.5988,-1.5012,0;1.732,-2,0;.8639,-3.4988,0;2.596,-3.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;-2.1661,-2.7446,0;-1.7341,-3.4952,0;-.866,-1.9964,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;-.252,-3.4303,0;.2492,-2.5649,0;.8632,-3.9988,0;3.0293,-3.2518,0;
Duplicates	CHEMBL109811_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109811_p0_t0.sdf