CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103720_t0 (3831)

Formula C₉H₁₅N₅S

MW 225.31

InChIKey XTYPOPJXQJCWTF-HPSSSYMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 1.9081

PSA 107.89

MR 64.0304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.55811

PM7_Total_Energy_ev -2414.69212

PM7_Electronic_Energy_ev -15816.44984

PM7_Dipole_Debye 3.10499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 240.56

PM7_COSMO_Volue_cubic_ang 268.23

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.294237033130661

OPENEYE_Name (1~{Z})-5-amino-~{N}-cyclohexyl-1,2,4-triazole-1-carboximidothioic acid

SMILES c1nc(n(n1)C(=NC2CCCCC2)S)N

Canonical_SMILES S/C(=NC1CCCCC1)/n1ncnc1N

InChI 1/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)/f/h15H,10H2

InChI_3D 1S/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)

AuxInfo 1/1/N:4,5,6,7,8,1,9,2,3,14,10,11,12,13,15/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1d2;d1;w3s9;s2s3s11;s2;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;1.6533,6.3334,0;1.9976,5.3945,0;.669,6.5104,0;1.3512,4.6248,0;.0226,5.7406,0;.3604,4.7939,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;.2934,-.4049,0;1.654,6.8334,0;2.1457,6.4205,0;2.4303,5.6452,0;2.3192,5.0117,0;.2364,6.761,0;.8412,6.9798,0;1.7846,4.3754,0;1.1818,4.1543,0;-.4115,5.4925,0;-.2979,6.1244,0;-.1323,4.7083,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.3698,3.5413,0;

Duplicates CHEMBL103720_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.sdf

Formula	C₉H₁₅N₅S
MW	225.31
InChIKey	XTYPOPJXQJCWTF-HPSSSYMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	1.9081
PSA	107.89
MR	64.0304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.55811
PM7_Total_Energy_ev	-2414.69212
PM7_Electronic_Energy_ev	-15816.44984
PM7_Dipole_Debye	3.10499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	240.56
PM7_COSMO_Volue_cubic_ang	268.23
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.294237033130661
OPENEYE_Name	(1~{Z})-5-amino-~{N}-cyclohexyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1nc(n(n1)C(=NC2CCCCC2)S)N
Canonical_SMILES	S/C(=NC1CCCCC1)/n1ncnc1N
InChI	1/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)/f/h15H,10H2
InChI_3D	1S/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)
AuxInfo	1/1/N:4,5,6,7,8,1,9,2,3,14,10,11,12,13,15/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1d2;d1;w3s9;s2s3s11;s2;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;1.6533,6.3334,0;1.9976,5.3945,0;.669,6.5104,0;1.3512,4.6248,0;.0226,5.7406,0;.3604,4.7939,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;.2934,-.4049,0;1.654,6.8334,0;2.1457,6.4205,0;2.4303,5.6452,0;2.3192,5.0117,0;.2364,6.761,0;.8412,6.9798,0;1.7846,4.3754,0;1.1818,4.1543,0;-.4115,5.4925,0;-.2979,6.1244,0;-.1323,4.7083,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.3698,3.5413,0;
Duplicates	CHEMBL103720_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103720_t0.sdf