CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184060 (98796)

Formula C₁₇H₁₂F₃NO₃S

MW 367.35

InChIKey KKBWWVXRKULXHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.5117

PSA 68.55

MR 85.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.77616

PM7_Total_Energy_ev -4893.95711

PM7_Electronic_Energy_ev -32590.0284

PM7_Dipole_Debye 5.99379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 335.24

PM7_COSMO_Volue_cubic_ang 385.15

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -5.756

PM7_Electronigativity_ev 5.756

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 3.7994880733944956

OPENEYE_Name 3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)isoxazole

SMILES c1ccc(cc1)c2c(noc2C(F)(F)F)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES FC(c1onc(c1c1ccccc1)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3

InChI_3D 1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,22,23,24,18,19,20,21,25/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)(22,23)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCNOOOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10;s8d9;s11s12;d12;;s15;d14;;;s15s18;s17;s17;s17;s13s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;3.9416,-4.057,0;-1.2577,1.2604,0;1.3133,.9518,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;

Duplicates ChEBI184060

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.sdf

Formula	C₁₇H₁₂F₃NO₃S
MW	367.35
InChIKey	KKBWWVXRKULXHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.5117
PSA	68.55
MR	85.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.77616
PM7_Total_Energy_ev	-4893.95711
PM7_Electronic_Energy_ev	-32590.0284
PM7_Dipole_Debye	5.99379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	335.24
PM7_COSMO_Volue_cubic_ang	385.15
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-5.756
PM7_Electronigativity_ev	5.756
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	3.7994880733944956
OPENEYE_Name	3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)isoxazole
SMILES	c1ccc(cc1)c2c(noc2C(F)(F)F)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	FC(c1onc(c1c1ccccc1)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
InChI_3D	1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,22,23,24,18,19,20,21,25/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)(22,23)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCNOOOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10;s8d9;s11s12;d12;;s15;d14;;;s15s18;s17;s17;s17;s13s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;3.9416,-4.057,0;-1.2577,1.2604,0;1.3133,.9518,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;
Duplicates	ChEBI184060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184060.sdf