CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00482 (507)

Formula C₁₇H₁₄F₃N₃O₂S

MW 381.38

InChIKey RZEKVGVHFLEQIL-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

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 3.47

logP 5.295

PSA 86.36

MR 89.9624

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.88909

PM7_Total_Energy_ev -4999.12498

PM7_Electronic_Energy_ev -34087.05154

PM7_Dipole_Debye 6.96876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 361.83

PM7_COSMO_Volue_cubic_ang 405.47

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -5.5895

PM7_Electronigativity_ev 5.5895

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 3.668252935305859

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

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

Canonical_SMILES Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

AuxInfo 1/1/N:16,3,4,1,2,5,6,7,8,9,11,10,12,13,14,15,17,23,24,25,20,18,19,21,22,26/E:(2,3)(4,5)(6,7)(8,9)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s11;s15;d15;s12s14s18;;;;s17;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s20;s20;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;1.5883,-.8097,0;2.768,-2.4376,0;2.9784,1.4902,0;4.8913,2.1088,0;1.0015,0,0;-.3065,.9518,0;3.3548,-3.2473,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;7.5079,2.9549,0;6.8641,1.6958,0;6.2487,3.5987,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;6.5564,2.6473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;7.6125,3.4439,0;7.879,2.6199,0;

Duplicates DB00482

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.sdf

Formula	C₁₇H₁₄F₃N₃O₂S
MW	381.38
InChIKey	RZEKVGVHFLEQIL-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
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	3.47
logP	5.295
PSA	86.36
MR	89.9624
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.88909
PM7_Total_Energy_ev	-4999.12498
PM7_Electronic_Energy_ev	-34087.05154
PM7_Dipole_Debye	6.96876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	361.83
PM7_COSMO_Volue_cubic_ang	405.47
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-5.5895
PM7_Electronigativity_ev	5.5895
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	3.668252935305859
OPENEYE_Name	4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
AuxInfo	1/1/N:16,3,4,1,2,5,6,7,8,9,11,10,12,13,14,15,17,23,24,25,20,18,19,21,22,26/E:(2,3)(4,5)(6,7)(8,9)(18,19,20)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s11;s15;d15;s12s14s18;;;;s17;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s20;s20;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;1.5883,-.8097,0;2.768,-2.4376,0;2.9784,1.4902,0;4.8913,2.1088,0;1.0015,0,0;-.3065,.9518,0;3.3548,-3.2473,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;7.5079,2.9549,0;6.8641,1.6958,0;6.2487,3.5987,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;6.5564,2.6473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;3.7597,-2.9539,0;2.95,-3.5407,0;3.6482,-3.6522,0;7.6125,3.4439,0;7.879,2.6199,0;
Duplicates	DB00482
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00482.sdf