CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16078_p7 (12809)

Formula C₁₉H₁₈F₃N₂O₃S

MW 411.42

InChIKey OUNXGNDVWVPCOL-SICYCXMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.592

PSA 73.29

MR 99.1364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.00569

PM7_Total_Energy_ev -5401.00173

PM7_Electronic_Energy_ev -42434.65722

PM7_Dipole_Debye 19.45795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.198

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 355.72

PM7_COSMO_Volue_cubic_ang 449.48

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 12.198

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -7.8815

PM7_Electronigativity_ev 7.8815

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 7.195417844318314

OPENEYE_Name [5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxy-pyrrol-3-yl]methyl-methyl-ammonium

SMILES c1cc(cc(c1)S(=O)(=O)n2cc(c(c2c3ccc(cc3F)F)OC)C[NH2+]C)F

Canonical_SMILES C[NH2+]Cc1cn(c(c1OC)c1ccc(cc1F)F)S(=O)(=O)c1cccc(c1)F

InChI 1/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3/p+1/fC19H18F3N2O3S/h23H/q+1

InChI_3D 1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,3,5,4,2,7,6,19,8,10,13,12,15,9,14,16,11,26,25,27,21,20,22,23,24,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;d8;s10;s4d6;s3d7;s6d9;d5s7;s9d11;;;s10;s8s16;s17s19;;;s11s18;s12;s13;s14;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:1.3629,5.0568,0;3.1859,2.4738,0;.4947,5.553,0;4.1374,2.7815,0;1.3645,4.0516,0;4.676,1.1321,0;-.3705,4.049,0;-.3065,.9518,0;2.9784,1.4902,0;;1.0015,0,0;4.8835,2.1157,0;-.3721,5.0542,0;3.7224,.8144,0;.4977,3.5426,0;1.3133,.9518,0;-1.7665,-2.4247,0;1.1805,-1.7228,0;-.5888,-.8082,0;.5008,1.5426,0;-1.1777,-1.6165,0;1.4993,2.5441,0;-.5007,2.5411,0;1.5883,-.8097,0;5.8336,2.4276,0;-1.2381,5.5541,0;3.516,-.164,0;.4993,2.5426,0;1.7952,5.3081,0;2.8143,2.8083,0;.4939,6.053,0;4.2406,3.2708,0;1.7986,3.8036,0;5.0491,.7993,0;-.8039,3.7996,0;-.7821,1.1061,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-2.061,-2.8289,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;

Duplicates DB16078_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.sdf

Formula	C₁₉H₁₈F₃N₂O₃S
MW	411.42
InChIKey	OUNXGNDVWVPCOL-SICYCXMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.592
PSA	73.29
MR	99.1364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.00569
PM7_Total_Energy_ev	-5401.00173
PM7_Electronic_Energy_ev	-42434.65722
PM7_Dipole_Debye	19.45795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.198
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	355.72
PM7_COSMO_Volue_cubic_ang	449.48
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	12.198
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-7.8815
PM7_Electronigativity_ev	7.8815
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	7.195417844318314
OPENEYE_Name	[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxy-pyrrol-3-yl]methyl-methyl-ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)n2cc(c(c2c3ccc(cc3F)F)OC)C[NH2+]C)F
Canonical_SMILES	C[NH2+]Cc1cn(c(c1OC)c1ccc(cc1F)F)S(=O)(=O)c1cccc(c1)F
InChI	1/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3/p+1/fC19H18F3N2O3S/h23H/q+1
InChI_3D	1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,3,5,4,2,7,6,19,8,10,13,12,15,9,14,16,11,26,25,27,21,20,22,23,24,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;d8;s10;s4d6;s3d7;s6d9;d5s7;s9d11;;;s10;s8s16;s17s19;;;s11s18;s12;s13;s14;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:1.3629,5.0568,0;3.1859,2.4738,0;.4947,5.553,0;4.1374,2.7815,0;1.3645,4.0516,0;4.676,1.1321,0;-.3705,4.049,0;-.3065,.9518,0;2.9784,1.4902,0;;1.0015,0,0;4.8835,2.1157,0;-.3721,5.0542,0;3.7224,.8144,0;.4977,3.5426,0;1.3133,.9518,0;-1.7665,-2.4247,0;1.1805,-1.7228,0;-.5888,-.8082,0;.5008,1.5426,0;-1.1777,-1.6165,0;1.4993,2.5441,0;-.5007,2.5411,0;1.5883,-.8097,0;5.8336,2.4276,0;-1.2381,5.5541,0;3.516,-.164,0;.4993,2.5426,0;1.7952,5.3081,0;2.8143,2.8083,0;.4939,6.053,0;4.2406,3.2708,0;1.7986,3.8036,0;5.0491,.7993,0;-.8039,3.7996,0;-.7821,1.1061,0;-1.3624,-2.7192,0;-2.1707,-2.1303,0;-2.061,-2.8289,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;
Duplicates	DB16078_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p7.sdf