CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189376 (2531439)

Formula C₁₄H₁₁FN₄O₃S

MW 334.33

InChIKey WNOAYCVWJCSLGI-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

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 1.63

logP 3.4368

PSA 108.48

MR 80.1094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.32258

PM7_Total_Energy_ev -4138.72657

PM7_Electronic_Energy_ev -25981.58273

PM7_Dipole_Debye 2.5569

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 325.1

PM7_COSMO_Volue_cubic_ang 347.38

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.470096129680824

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

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)F)OS(=O)(=O)N

Canonical_SMILES Fc1ccc(cc1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C14H11FN4O3S/c15-11-3-5-12(6-4-11)19-9-14(17-18-19)10-1-7-13(8-2-10)22-23(16,20)21/h1-9H,(H2,16,20,21)/f/h16H2

InChI_3D 1S/C14H11FN4O3S/c15-11-3-5-12(6-4-11)19-9-14(17-18-19)10-1-7-13(8-2-10)22-23(16,20)21/h1-9H,(H2,16,20,21)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,13,11,12,14,22,18,15,16,17,19,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s14;d15;s9s11s16;;;;s12;s13;s18d19d20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.0625,2.087,0;1.6725,2.0896,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.064,3.0922,0;1.671,3.0948,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;.8027,3.6012,0;.3065,-.9518,0;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;.8012,4.6012,0;-2.0911,-5.7134,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4948,1.8357,0;2.1055,1.8397,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5189376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.sdf

Formula	C₁₄H₁₁FN₄O₃S
MW	334.33
InChIKey	WNOAYCVWJCSLGI-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
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	1.63
logP	3.4368
PSA	108.48
MR	80.1094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.32258
PM7_Total_Energy_ev	-4138.72657
PM7_Electronic_Energy_ev	-25981.58273
PM7_Dipole_Debye	2.5569
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	325.1
PM7_COSMO_Volue_cubic_ang	347.38
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.470096129680824
OPENEYE_Name	[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)F)OS(=O)(=O)N
Canonical_SMILES	Fc1ccc(cc1)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C14H11FN4O3S/c15-11-3-5-12(6-4-11)19-9-14(17-18-19)10-1-7-13(8-2-10)22-23(16,20)21/h1-9H,(H2,16,20,21)/f/h16H2
InChI_3D	1S/C14H11FN4O3S/c15-11-3-5-12(6-4-11)19-9-14(17-18-19)10-1-7-13(8-2-10)22-23(16,20)21/h1-9H,(H2,16,20,21)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,13,11,12,14,22,18,15,16,17,19,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s14;d15;s9s11s16;;;;s12;s13;s18d19d20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.0625,2.087,0;1.6725,2.0896,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.064,3.0922,0;1.671,3.0948,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;.8027,3.6012,0;.3065,-.9518,0;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;.8012,4.6012,0;-2.0911,-5.7134,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4948,1.8357,0;2.1055,1.8397,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5189376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189376.sdf