CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111137_p0_t0 (12093)

Formula C₁₁H₁₅N₅S

MW 249.33

InChIKey UVZQACBGUUBDMJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 4.12

logP 1.5201

PSA 92.54

MR 75.836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.82717

PM7_Total_Energy_ev -2659.76237

PM7_Electronic_Energy_ev -17214.64102

PM7_Dipole_Debye 6.80277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 279.69

PM7_COSMO_Volue_cubic_ang 299.99

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.932951261166579

OPENEYE_Name (~{N}~{E},1~{Z})-~{N}-(1-pyrimidin-4-ylethylidene)pyrrolidine-1-carbohydrazonothioic acid

SMILES c1cncnc1C(=NN=C(N2CCCC2)S)C

Canonical_SMILES S/C(=NN=C(c1ccncn1)/C)/N1CCCC1

InChI 1/C11H15N5S/c1-9(10-4-5-12-8-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/f/h17H

InChI_3D 1S/C11H15N5S/c1-9(10-4-5-12-8-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b14-9+

AuxInfo 1/1/N:11,7,8,1,2,9,10,3,5,4,6,12,13,14,15,16,17/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;;s7;s7;s8;s5;s2d3;s3d4;w5;w6s14;s6s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s17;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;2.5994,-3.4976,0;3.1026,-6.0394,0;2.1011,-6.041,0;3.4077,-5.0872,0;1.7879,-5.0896,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;3.4655,-2.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;3.0515,-6.5368,0;3.592,-6.1418,0;1.6124,-6.1465,0;2.1545,-6.5381,0;3.8649,-5.2896,0;3.6576,-4.6541,0;1.5367,-4.6573,0;1.3317,-5.2945,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;3.4655,-2.4976,0;

Duplicates CHEMBL111137_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.sdf

Formula	C₁₁H₁₅N₅S
MW	249.33
InChIKey	UVZQACBGUUBDMJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	4.12
logP	1.5201
PSA	92.54
MR	75.836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.82717
PM7_Total_Energy_ev	-2659.76237
PM7_Electronic_Energy_ev	-17214.64102
PM7_Dipole_Debye	6.80277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	279.69
PM7_COSMO_Volue_cubic_ang	299.99
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.932951261166579
OPENEYE_Name	(~{N}~{E},1~{Z})-~{N}-(1-pyrimidin-4-ylethylidene)pyrrolidine-1-carbohydrazonothioic acid
SMILES	c1cncnc1C(=NN=C(N2CCCC2)S)C
Canonical_SMILES	S/C(=NN=C(c1ccncn1)/C)/N1CCCC1
InChI	1/C11H15N5S/c1-9(10-4-5-12-8-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/f/h17H
InChI_3D	1S/C11H15N5S/c1-9(10-4-5-12-8-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b14-9+
AuxInfo	1/1/N:11,7,8,1,2,9,10,3,5,4,6,12,13,14,15,16,17/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;;s7;s7;s8;s5;s2d3;s3d4;w5;w6s14;s6s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s17;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;2.5994,-3.4976,0;3.1026,-6.0394,0;2.1011,-6.041,0;3.4077,-5.0872,0;1.7879,-5.0896,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;3.4655,-2.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;3.0515,-6.5368,0;3.592,-6.1418,0;1.6124,-6.1465,0;2.1545,-6.5381,0;3.8649,-5.2896,0;3.6576,-4.6541,0;1.5367,-4.6573,0;1.3317,-5.2945,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;3.4655,-2.4976,0;
Duplicates	CHEMBL111137_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111137_p0_t0.sdf