CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05119_p7 (5346)

Formula C₄₀H₃₉F₅N₃O₃S

MW 736.83

InChIKey NNBGCSGCRSCFEA-UBYVLIJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.34

logP 8.5495

PSA 81.28

MR 198.43

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.12042

PM7_Total_Energy_ev -9382.088

PM7_Electronic_Energy_ev -101615.60833

PM7_Dipole_Debye 20.85957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 636.65

PM7_COSMO_Volue_cubic_ang 862.82

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -7.0805

PM7_Electronigativity_ev 7.0805

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 7.208264593817398

OPENEYE_Name 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1-quinolyl]-~{N}-[1-(2-methoxyethyl)piperidin-1-ium-4-yl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

SMILES c1ccc2c(c1)c(=O)cc(n2CC(=O)N(C3CC[NH+](CC3)CCOC)Cc4ccc(cc4)c5ccc(cc5)C(F)(F)F)SCc6cccc(c6F)F

Canonical_SMILES COCC[N@@H+]1CC[C@H](CC1)N(C(=O)Cn1c(SCc2cccc(c2F)F)cc(=O)c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F

InChI 1/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/p+1/fC40H39F5N3O3S/h46H/q+1

InChI_3D 1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/p+1

AuxInfo 1/1/N:34,1,2,3,9,8,15,14,10,11,4,5,6,7,12,13,29,30,31,32,38,39,25,35,37,36,19,16,17,21,20,33,18,23,22,26,28,27,24,40,47,48,49,50,51,42,43,41,44,45,46,52/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(43,44,45)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3;d4;s5;d6;s7;s2;s3;s4d5;s6d7s16;d8;s10d11;s12d13;s9;d14s18;d15;d21s23;;s18s25;d25;;;;s29;s30;s29s30;;s19;s21;s28;;s38;s20;s22s27s37;s31s32s38;s28s33s35;d26;d28;s34s39;s23;s24;s40;s40;s40;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;/rC:;0,1.0089,0;7.8153,.4835,0;2.6307,8.2754,0;4.3657,8.2703,0;4.3715,10.2653,0;2.6365,10.2704,0;.8707,-.4993,0;6.9519,.9881,0;2.6278,7.2702,0;4.3628,7.2651,0;4.3745,11.2705,0;2.6395,11.2756,0;.8707,1.5185,0;7.8158,-.5165,0;3.4997,8.7703,0;3.5026,9.7703,0;1.7371,0,0;3.4938,6.76,0;3.5084,11.7807,0;6.0802,.4876,0;1.7414,1.0089,0;6.9441,-1.0171,0;6.0718,-.5176,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.6205,4.2625,0;5.6386,3.1101,0;5.3439,4.8199,0;6.6292,3.2808,0;6.3345,4.9906,0;5.001,3.8806,0;11.0818,1.8229,0;3.4909,5.76,0;5.2168,.9922,0;2.6176,3.2625,0;8.4926,3.3381,0;9.3557,2.8331,0;3.5114,12.7807,0;2.6125,1.5125,0;6.9822,4.222,0;3.488,4.76,0;2.5983,-1.5053,0;1.7559,4.765,0;10.2188,2.328,0;6.9447,-2.0171,0;5.2046,-1.0155,0;4.5114,12.7778,0;2.5114,12.7836,0;3.5143,13.7807,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2489,.7325,0;2.1988,8.5273,0;4.7991,8.5197,0;4.8035,10.0134,0;2.2032,10.021,0;.8712,-.9993,0;6.9538,1.4881,0;2.1933,7.0227,0;4.7958,7.0151,0;4.8089,11.518,0;2.2065,11.5255,0;.8707,2.0185,0;8.2486,-.7669,0;3.9121,-.2597,0;5.2041,2.8627,0;5.8073,2.6395,0;5.3454,5.3199,0;4.8517,4.9077,0;6.6263,2.7809,0;7.1209,3.1902,0;6.7675,5.2407,0;6.1644,5.4608,0;4.6777,3.4991,0;11.3344,2.2545,0;10.8293,1.3914,0;11.5134,1.5704,0;2.9909,5.7614,0;3.9909,5.7585,0;5.4691,1.4238,0;4.9645,.5605,0;3.1176,3.261,0;2.1176,3.2639,0;8.2401,2.9066,0;8.7451,3.7697,0;9.6082,3.2646,0;9.1031,2.4015,0;7.3043,4.6044,0;

Duplicates DB05119_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.sdf

Formula	C₄₀H₃₉F₅N₃O₃S
MW	736.83
InChIKey	NNBGCSGCRSCFEA-UBYVLIJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.34
logP	8.5495
PSA	81.28
MR	198.43
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.12042
PM7_Total_Energy_ev	-9382.088
PM7_Electronic_Energy_ev	-101615.60833
PM7_Dipole_Debye	20.85957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	636.65
PM7_COSMO_Volue_cubic_ang	862.82
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-7.0805
PM7_Electronigativity_ev	7.0805
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	7.208264593817398
OPENEYE_Name	2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1-quinolyl]-~{N}-[1-(2-methoxyethyl)piperidin-1-ium-4-yl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES	c1ccc2c(c1)c(=O)cc(n2CC(=O)N(C3CC[NH+](CC3)CCOC)Cc4ccc(cc4)c5ccc(cc5)C(F)(F)F)SCc6cccc(c6F)F
Canonical_SMILES	COCC[N@@H+]1CC[C@H](CC1)N(C(=O)Cn1c(SCc2cccc(c2F)F)cc(=O)c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F
InChI	1/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/p+1/fC40H39F5N3O3S/h46H/q+1
InChI_3D	1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/p+1
AuxInfo	1/1/N:34,1,2,3,9,8,15,14,10,11,4,5,6,7,12,13,29,30,31,32,38,39,25,35,37,36,19,16,17,21,20,33,18,23,22,26,28,27,24,40,47,48,49,50,51,42,43,41,44,45,46,52/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(43,44,45)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3;d4;s5;d6;s7;s2;s3;s4d5;s6d7s16;d8;s10d11;s12d13;s9;d14s18;d15;d21s23;;s18s25;d25;;;;s29;s30;s29s30;;s19;s21;s28;;s38;s20;s22s27s37;s31s32s38;s28s33s35;d26;d28;s34s39;s23;s24;s40;s40;s40;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;/rC:;0,1.0089,0;7.8153,.4835,0;2.6307,8.2754,0;4.3657,8.2703,0;4.3715,10.2653,0;2.6365,10.2704,0;.8707,-.4993,0;6.9519,.9881,0;2.6278,7.2702,0;4.3628,7.2651,0;4.3745,11.2705,0;2.6395,11.2756,0;.8707,1.5185,0;7.8158,-.5165,0;3.4997,8.7703,0;3.5026,9.7703,0;1.7371,0,0;3.4938,6.76,0;3.5084,11.7807,0;6.0802,.4876,0;1.7414,1.0089,0;6.9441,-1.0171,0;6.0718,-.5176,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.6205,4.2625,0;5.6386,3.1101,0;5.3439,4.8199,0;6.6292,3.2808,0;6.3345,4.9906,0;5.001,3.8806,0;11.0818,1.8229,0;3.4909,5.76,0;5.2168,.9922,0;2.6176,3.2625,0;8.4926,3.3381,0;9.3557,2.8331,0;3.5114,12.7807,0;2.6125,1.5125,0;6.9822,4.222,0;3.488,4.76,0;2.5983,-1.5053,0;1.7559,4.765,0;10.2188,2.328,0;6.9447,-2.0171,0;5.2046,-1.0155,0;4.5114,12.7778,0;2.5114,12.7836,0;3.5143,13.7807,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2489,.7325,0;2.1988,8.5273,0;4.7991,8.5197,0;4.8035,10.0134,0;2.2032,10.021,0;.8712,-.9993,0;6.9538,1.4881,0;2.1933,7.0227,0;4.7958,7.0151,0;4.8089,11.518,0;2.2065,11.5255,0;.8707,2.0185,0;8.2486,-.7669,0;3.9121,-.2597,0;5.2041,2.8627,0;5.8073,2.6395,0;5.3454,5.3199,0;4.8517,4.9077,0;6.6263,2.7809,0;7.1209,3.1902,0;6.7675,5.2407,0;6.1644,5.4608,0;4.6777,3.4991,0;11.3344,2.2545,0;10.8293,1.3914,0;11.5134,1.5704,0;2.9909,5.7614,0;3.9909,5.7585,0;5.4691,1.4238,0;4.9645,.5605,0;3.1176,3.261,0;2.1176,3.2639,0;8.2401,2.9066,0;8.7451,3.7697,0;9.6082,3.2646,0;9.1031,2.4015,0;7.3043,4.6044,0;
Duplicates	DB05119_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p7.sdf