CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14059 (11784)

Formula C₁₆H₁₁ClF₃N₃O₂S

MW 401.79

InChIKey NSQNZEUFHPTJME-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 5.64

PSA 86.36

MR 90.0064

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.42336

PM7_Total_Energy_ev -5102.47238

PM7_Electronic_Energy_ev -34038.08788

PM7_Dipole_Debye 4.35884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 362.81

PM7_COSMO_Volue_cubic_ang 407.07

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -5.776

PM7_Electronigativity_ev 5.776

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 3.9157483568075118

OPENEYE_Name 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,13,11,12,14,15,16,26,22,23,24,19,17,18,20,21,25/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:37nCCCCCCCCCCCCCCCCNNNOOFFFSClHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;d15;s11s14s17;;;;s16;s16;s16;s12s19d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;2.2648,1.2595,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.7949,-3.8546,0;3.226,-.854,0;1.1205,-2.3799,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.2944,-.4041,0;6.1853,2.9823,0;6.4517,2.1583,0;

Duplicates DB14059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.sdf

Formula	C₁₆H₁₁ClF₃N₃O₂S
MW	401.79
InChIKey	NSQNZEUFHPTJME-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	5.64
PSA	86.36
MR	90.0064
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.42336
PM7_Total_Energy_ev	-5102.47238
PM7_Electronic_Energy_ev	-34038.08788
PM7_Dipole_Debye	4.35884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	362.81
PM7_COSMO_Volue_cubic_ang	407.07
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-5.776
PM7_Electronigativity_ev	5.776
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	3.9157483568075118
OPENEYE_Name	4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,13,11,12,14,15,16,26,22,23,24,19,17,18,20,21,25/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:37nCCCCCCCCCCCCCCCCNNNOOFFFSClHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;d15;s11s14s17;;;;s16;s16;s16;s12s19d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;2.2648,1.2595,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.7949,-3.8546,0;3.226,-.854,0;1.1205,-2.3799,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.2944,-.4041,0;6.1853,2.9823,0;6.4517,2.1583,0;
Duplicates	DB14059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14059.sdf