CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192997 (2535451)

Formula C₁₆H₁₆N₄O₃S

MW 344.39

InChIKey WFAVSQIJQFPBCZ-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

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 2.15

logP 3.8601

PSA 108.48

MR 89.9244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.97639

PM7_Total_Energy_ev -3986.65235

PM7_Electronic_Energy_ev -27569.3596

PM7_Dipole_Debye 3.34756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 354.56

PM7_COSMO_Volue_cubic_ang 380.77

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.126692772570301

OPENEYE_Name [4-[1-(3-ethylphenyl)triazol-4-yl]phenyl] sulfamate

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

Canonical_SMILES CCc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C16H16N4O3S/c1-2-12-4-3-5-14(10-12)20-11-16(18-19-20)13-6-8-15(9-7-13)23-24(17,21)22/h3-11H,2H2,1H3,(H2,17,21,22)/f/h17H2

InChI_3D 1S/C16H16N4O3S/c1-2-12-4-3-5-14(10-12)20-11-16(18-19-20)13-6-8-15(9-7-13)23-24(17,21)22/h3-11H,2H2,1H3,(H2,17,21,22)

AuxInfo 1/1/N:15,16,1,4,5,2,3,6,7,8,9,11,10,12,13,14,20,17,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11s15;s14;d17;s9s12s18;;;;s13;s20d21d22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s20;s20;/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;-1.7962,4.1022,0;-.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;-1.5462,4.5353,0;-2.0461,3.6692,0;-2.2292,4.3522,0;-.6801,4.0353,0;-1.1801,3.1693,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5192997

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.sdf

Formula	C₁₆H₁₆N₄O₃S
MW	344.39
InChIKey	WFAVSQIJQFPBCZ-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
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	2.15
logP	3.8601
PSA	108.48
MR	89.9244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.97639
PM7_Total_Energy_ev	-3986.65235
PM7_Electronic_Energy_ev	-27569.3596
PM7_Dipole_Debye	3.34756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	354.56
PM7_COSMO_Volue_cubic_ang	380.77
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.126692772570301
OPENEYE_Name	[4-[1-(3-ethylphenyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(cc(c1)n2cc(nn2)c3ccc(cc3)OS(=O)(=O)N)CC
Canonical_SMILES	CCc1cccc(c1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C16H16N4O3S/c1-2-12-4-3-5-14(10-12)20-11-16(18-19-20)13-6-8-15(9-7-13)23-24(17,21)22/h3-11H,2H2,1H3,(H2,17,21,22)/f/h17H2
InChI_3D	1S/C16H16N4O3S/c1-2-12-4-3-5-14(10-12)20-11-16(18-19-20)13-6-8-15(9-7-13)23-24(17,21)22/h3-11H,2H2,1H3,(H2,17,21,22)
AuxInfo	1/1/N:15,16,1,4,5,2,3,6,7,8,9,11,10,12,13,14,20,17,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s4d8;d5s8;s6d7;d9s10;;s11s15;s14;d17;s9s12s18;;;;s13;s20d21d22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s20;s20;/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;-1.7962,4.1022,0;-.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;-1.5462,4.5353,0;-2.0461,3.6692,0;-2.2292,4.3522,0;-.6801,4.0353,0;-1.1801,3.1693,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5192997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192997.sdf