CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110468_p0_t0 (11314)

Formula C₉H₁₃N₅S

MW 223.3

InChIKey YWHMRZNSTHTKEI-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 1.4051

PSA 101.33

MR 64.4857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.95394

PM7_Total_Energy_ev -2386.33711

PM7_Electronic_Energy_ev -14158.57845

PM7_Dipole_Debye 2.47187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 262.3

PM7_COSMO_Volue_cubic_ang 268.71

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.460914145435244

OPENEYE_Name 3-methyl-1-[(~{E})-1-(6-methylpyridazin-3-yl)ethylideneamino]isothiourea

SMILES c1cc(nnc1C(=NNC(=NC)S)C)C

Canonical_SMILES C/N=C(/N/N=C(/c1ccc(nn1)C)C)S

InChI 1/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/f/h14-15H

InChI_3D 1S/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/b12-7+

AuxInfo 1/1/N:7,8,9,2,1,4,5,3,6,13,11,12,10,14,15/F:m/rA:28nCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;;d3;d4s10;w5;w6s9;s6s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;-3.4641,.9951,0;2.6001,-.5012,0;-.8704,2.5026,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,1.0051,0;-1.732,1.0001,0;-3.4612,-.0049,0;-2.5995,1.4976,0;-4.3316,1.4926,0;-.4327,-.2506,0;.8674,-.9976,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-1.3704,2.5011,0;-.3704,2.504,0;-.8718,3.0026,0;-4.577,-.0751,0;-4.0745,-.9397,0;-4.7581,-.7587,0;-2.601,1.9976,0;-4.7638,1.2413,0;

Duplicates CHEMBL110468_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.sdf

Formula	C₉H₁₃N₅S
MW	223.3
InChIKey	YWHMRZNSTHTKEI-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	1.4051
PSA	101.33
MR	64.4857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.95394
PM7_Total_Energy_ev	-2386.33711
PM7_Electronic_Energy_ev	-14158.57845
PM7_Dipole_Debye	2.47187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	262.3
PM7_COSMO_Volue_cubic_ang	268.71
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.460914145435244
OPENEYE_Name	3-methyl-1-[(~{E})-1-(6-methylpyridazin-3-yl)ethylideneamino]isothiourea
SMILES	c1cc(nnc1C(=NNC(=NC)S)C)C
Canonical_SMILES	C/N=C(/N/N=C(/c1ccc(nn1)C)C)S
InChI	1/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/f/h14-15H
InChI_3D	1S/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/b12-7+
AuxInfo	1/1/N:7,8,9,2,1,4,5,3,6,13,11,12,10,14,15/F:m/rA:28nCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;;d3;d4s10;w5;w6s9;s6s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;-3.4641,.9951,0;2.6001,-.5012,0;-.8704,2.5026,0;-4.3258,-.5074,0;.8674,1.5126,0;1.7348,1.0051,0;-1.732,1.0001,0;-3.4612,-.0049,0;-2.5995,1.4976,0;-4.3316,1.4926,0;-.4327,-.2506,0;.8674,-.9976,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-1.3704,2.5011,0;-.3704,2.504,0;-.8718,3.0026,0;-4.577,-.0751,0;-4.0745,-.9397,0;-4.7581,-.7587,0;-2.601,1.9976,0;-4.7638,1.2413,0;
Duplicates	CHEMBL110468_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110468_p0_t0.sdf