CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196178 (2538933)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey CSOKZJGPZJCILW-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.6061

PSA 108.48

MR 85.1174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.33678

PM7_Total_Energy_ev -3836.71951

PM7_Electronic_Energy_ev -25745.56055

PM7_Dipole_Debye 3.34773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 336.33

PM7_COSMO_Volue_cubic_ang 358.24

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 3.143705993087273

OPENEYE_Name [4-[1-(m-tolyl)triazol-4-yl]phenyl] sulfamate

SMILES c1cc(cc(c1)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N)C

Canonical_SMILES Cc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C15H14N4O3S/c1-11-3-2-4-13(9-11)19-10-15(17-18-19)12-5-7-14(8-6-12)22-23(16,20)21/h2-10H,1H3,(H2,16,20,21)/f/h16H2

InChI_3D 1S/C15H14N4O3S/c1-11-3-2-4-13(9-11)19-10-15(17-18-19)12-5-7-14(8-6-12)22-23(16,20)21/h2-10H,1H3,(H2,16,20,21)

AuxInfo 1/1/N:15,1,4,5,2,3,6,7,8,9,11,10,12,13,14,19,16,17,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;s11;s14;d16;s9s12s17;;;;s13;s19d20d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s19;s19;/rC:1.671,3.105,0;.1259,-2.673,0;-1.2765,-1.6513,0;.8027,3.6012,0;1.6725,2.0998,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.0625,2.0972,0;;-.2823,-1.76,0;-.064,3.1024,0;.8058,1.5908,0;-1.4662,-3.3849,0;.3065,-.9518,0;-.9301,3.6023,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;2.1032,3.3563,0;.6231,-2.7252,0;-1.4786,-1.194,0;.8019,4.1012,0;2.1066,1.8518,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4959,1.8478,0;-.4756,.1543,0;-1.1801,3.1693,0;-.6801,4.0353,0;-1.3631,3.8523,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5196178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	CSOKZJGPZJCILW-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.6061
PSA	108.48
MR	85.1174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.33678
PM7_Total_Energy_ev	-3836.71951
PM7_Electronic_Energy_ev	-25745.56055
PM7_Dipole_Debye	3.34773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	336.33
PM7_COSMO_Volue_cubic_ang	358.24
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	3.143705993087273
OPENEYE_Name	[4-[1-(m-tolyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(cc(c1)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N)C
Canonical_SMILES	Cc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C15H14N4O3S/c1-11-3-2-4-13(9-11)19-10-15(17-18-19)12-5-7-14(8-6-12)22-23(16,20)21/h2-10H,1H3,(H2,16,20,21)/f/h16H2
InChI_3D	1S/C15H14N4O3S/c1-11-3-2-4-13(9-11)19-10-15(17-18-19)12-5-7-14(8-6-12)22-23(16,20)21/h2-10H,1H3,(H2,16,20,21)
AuxInfo	1/1/N:15,1,4,5,2,3,6,7,8,9,11,10,12,13,14,19,16,17,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;s11;s14;d16;s9s12s17;;;;s13;s19d20d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s19;s19;/rC:1.671,3.105,0;.1259,-2.673,0;-1.2765,-1.6513,0;.8027,3.6012,0;1.6725,2.0998,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.0625,2.0972,0;;-.2823,-1.76,0;-.064,3.1024,0;.8058,1.5908,0;-1.4662,-3.3849,0;.3065,-.9518,0;-.9301,3.6023,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;2.1032,3.3563,0;.6231,-2.7252,0;-1.4786,-1.194,0;.8019,4.1012,0;2.1066,1.8518,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4959,1.8478,0;-.4756,.1543,0;-1.1801,3.1693,0;-.6801,4.0353,0;-1.3631,3.8523,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5196178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196178.sdf