CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12938 (10703)

Formula C₁₅H₁₂F₃NO₄S

MW 359.32

InChIKey OYIKARCXOQLFHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.2861

PSA 85.62

MR 76.9395

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.68043

PM7_Total_Energy_ev -4943.01799

PM7_Electronic_Energy_ev -32632.01899

PM7_Dipole_Debye 5.51142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 319.31

PM7_COSMO_Volue_cubic_ang 371.94

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -6.08

PM7_Electronigativity_ev 6.08

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 4.038278348263054

OPENEYE_Name (5-cyclopropylisoxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

SMILES c1cc(cc(c1C(=O)c2cnoc2C3CC3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1

InChI 1/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

InChI_3D 1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

AuxInfo 1/0/N:14,11,12,2,1,3,4,13,7,5,6,8,10,9,15,21,22,23,16,17,18,19,20,24/E:(2,3)(16,17,18)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHH/rB:d1;;;s1;s4;s2d3;s3d5;d6;s5s6;;s11;s9s11s12;;s7;d4;d10;;;s9s16;s15;s15;s15;s8s14d18d19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;/rC:.6791,-3.1175,0;1.0847,-4.0316,0;-.4993,-4.7399,0;1.0015,0,0;-.3208,-3.0141,0;;.5005,-4.8433,0;-.9151,-3.8247,0;-.3065,.9518,0;-1.0305,-1.4144,0;-1.1194,2.2527,0;-2.0465,1.8781,0;-1.2577,1.2604,0;-2.9044,-3.6189,0;.9101,-5.7556,0;1.3133,.9518,0;-2.0249,-1.3086,0;-1.8069,-2.7271,0;-2.0126,-4.7165,0;.5008,1.5426,0;-.0022,-6.1651,0;1.8224,-5.346,0;1.3197,-6.6679,0;-1.9098,-3.7218,0;.9729,-2.7129,0;1.582,-4.083,0;-.7914,-5.1457,0;1.2949,-.4049,0;-1.2235,2.7417,0;-.6197,2.2706,0;-2.4183,1.5437,0;-2.3114,2.3022,0;-1.4926,.819,0;-2.853,-3.1216,0;-2.9559,-4.1163,0;-3.4018,-3.5675,0;

Duplicates DB12938

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.sdf

Formula	C₁₅H₁₂F₃NO₄S
MW	359.32
InChIKey	OYIKARCXOQLFHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.2861
PSA	85.62
MR	76.9395
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.68043
PM7_Total_Energy_ev	-4943.01799
PM7_Electronic_Energy_ev	-32632.01899
PM7_Dipole_Debye	5.51142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	319.31
PM7_COSMO_Volue_cubic_ang	371.94
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-6.08
PM7_Electronigativity_ev	6.08
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	4.038278348263054
OPENEYE_Name	(5-cyclopropylisoxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILES	c1cc(cc(c1C(=O)c2cnoc2C3CC3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1
InChI	1/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChI_3D	1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
AuxInfo	1/0/N:14,11,12,2,1,3,4,13,7,5,6,8,10,9,15,21,22,23,16,17,18,19,20,24/E:(2,3)(16,17,18)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHH/rB:d1;;;s1;s4;s2d3;s3d5;d6;s5s6;;s11;s9s11s12;;s7;d4;d10;;;s9s16;s15;s15;s15;s8s14d18d19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;/rC:.6791,-3.1175,0;1.0847,-4.0316,0;-.4993,-4.7399,0;1.0015,0,0;-.3208,-3.0141,0;;.5005,-4.8433,0;-.9151,-3.8247,0;-.3065,.9518,0;-1.0305,-1.4144,0;-1.1194,2.2527,0;-2.0465,1.8781,0;-1.2577,1.2604,0;-2.9044,-3.6189,0;.9101,-5.7556,0;1.3133,.9518,0;-2.0249,-1.3086,0;-1.8069,-2.7271,0;-2.0126,-4.7165,0;.5008,1.5426,0;-.0022,-6.1651,0;1.8224,-5.346,0;1.3197,-6.6679,0;-1.9098,-3.7218,0;.9729,-2.7129,0;1.582,-4.083,0;-.7914,-5.1457,0;1.2949,-.4049,0;-1.2235,2.7417,0;-.6197,2.2706,0;-2.4183,1.5437,0;-2.3114,2.3022,0;-1.4926,.819,0;-2.853,-3.1216,0;-2.9559,-4.1163,0;-3.4018,-3.5675,0;
Duplicates	DB12938
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12938.sdf