CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07756_p7 (7238)

Formula C₂₀H₁₉F₄N₂O₂S

MW 427.44

InChIKey GPBGHVRNVGXPNM-IVBLYLPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.3979

PSA 105.92

MR 105.988

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.06941

PM7_Total_Energy_ev -5709.78939

PM7_Electronic_Energy_ev -44310.5261

PM7_Dipole_Debye 14.23641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.737

PM7_LUMO_Energy_ev -5.006

PM7_COSMO_Area_square_ang 372.66

PM7_COSMO_Volue_cubic_ang 469.18

PM7_Electron_Affinity_ev 5.006

PM7_Ionization_Energy_ev 11.737

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -8.3715

PM7_Electronigativity_ev 8.3715

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 10.411827700193136

OPENEYE_Name 1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol

SMILES c1cc(cc(c1)C(C(F)(F)F)(O)O)CSCc2c(c3c(cccc3F)[nH+]c2C)N

Canonical_SMILES Cc1[nH+]c2cccc(c2c(c1CSCc1cccc(c1)C(C(F)(F)F)(O)O)N)F

InChI 1/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)/p+1/fC20H19F4N2O2S/h26H,25H2/q+1

InChI_3D 1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)/p+1

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,17,18,15,9,10,11,14,12,8,13,19,20,25,26,27,28,22,21,23,24,29/E:(22,23,24)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+NOOFFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s15;s9;s11;s10;s19;s12d15;s13;s19;s19;s14;s20;s20;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s22;s22;s23;s24;s21;/rC:8.6683,-2.0339,0;0,1.0089,0;7.8029,-1.5328,0;8.6641,-3.0391,0;.8707,1.5185,0;;6.9291,-3.0319,0;1.7371,0,0;6.9333,-2.0267,0;7.7945,-3.5432,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;7.7872,-5.2932,0;7.7831,-6.2932,0;2.6125,1.5125,0;2.5941,-2.2553,0;8.7872,-5.2974,0;6.7872,-5.289,0;.8718,-1.4993,0;8.7831,-6.2973,0;6.7831,-6.289,0;7.7789,-7.2932,0;5.2069,-1.017,0;9.102,-1.7851,0;-.4338,1.2576,0;7.805,-1.0328,0;9.0968,-3.2896,0;.8707,2.0185,0;-.4326,-.2506,0;6.4944,-3.2788,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0258,-2.5077,0;2.1597,-2.5029,0;9.039,-4.8654,0;6.539,-4.855,0;2.614,2.0125,0;

Duplicates DB07756_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.sdf

Formula	C₂₀H₁₉F₄N₂O₂S
MW	427.44
InChIKey	GPBGHVRNVGXPNM-IVBLYLPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.3979
PSA	105.92
MR	105.988
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.06941
PM7_Total_Energy_ev	-5709.78939
PM7_Electronic_Energy_ev	-44310.5261
PM7_Dipole_Debye	14.23641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.737
PM7_LUMO_Energy_ev	-5.006
PM7_COSMO_Area_square_ang	372.66
PM7_COSMO_Volue_cubic_ang	469.18
PM7_Electron_Affinity_ev	5.006
PM7_Ionization_Energy_ev	11.737
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-8.3715
PM7_Electronigativity_ev	8.3715
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	10.411827700193136
OPENEYE_Name	1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol
SMILES	c1cc(cc(c1)C(C(F)(F)F)(O)O)CSCc2c(c3c(cccc3F)[nH+]c2C)N
Canonical_SMILES	Cc1[nH+]c2cccc(c2c(c1CSCc1cccc(c1)C(C(F)(F)F)(O)O)N)F
InChI	1/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)/p+1/fC20H19F4N2O2S/h26H,25H2/q+1
InChI_3D	1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)/p+1
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,17,18,15,9,10,11,14,12,8,13,19,20,25,26,27,28,22,21,23,24,29/E:(22,23,24)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+NOOFFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s15;s9;s11;s10;s19;s12d15;s13;s19;s19;s14;s20;s20;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s22;s22;s23;s24;s21;/rC:8.6683,-2.0339,0;0,1.0089,0;7.8029,-1.5328,0;8.6641,-3.0391,0;.8707,1.5185,0;;6.9291,-3.0319,0;1.7371,0,0;6.9333,-2.0267,0;7.7945,-3.5432,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;7.7872,-5.2932,0;7.7831,-6.2932,0;2.6125,1.5125,0;2.5941,-2.2553,0;8.7872,-5.2974,0;6.7872,-5.289,0;.8718,-1.4993,0;8.7831,-6.2973,0;6.7831,-6.289,0;7.7789,-7.2932,0;5.2069,-1.017,0;9.102,-1.7851,0;-.4338,1.2576,0;7.805,-1.0328,0;9.0968,-3.2896,0;.8707,2.0185,0;-.4326,-.2506,0;6.4944,-3.2788,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0258,-2.5077,0;2.1597,-2.5029,0;9.039,-4.8654,0;6.539,-4.855,0;2.614,2.0125,0;
Duplicates	DB07756_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07756_p7.sdf