CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05119_p0 (5345)

Formula C₄₀H₃₈F₅N₃O₃S

MW 735.82

InChIKey NNBGCSGCRSCFEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.34

logP 8.3353

PSA 80.08

MR 197.467

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.02977

PM7_Total_Energy_ev -9374.63104

PM7_Electronic_Energy_ev -99795.4007

PM7_Dipole_Debye 5.76345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 656.75

PM7_COSMO_Volue_cubic_ang 855.16

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 3.1422473121804115

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

SMILES c1ccc2c(c1)c(=O)cc(n2CC(=O)N(C3CCN(CC3)CCOC)Cc4ccc(cc4)c5ccc(cc5)C(F)(F)F)SCc6cccc(c6F)F

Canonical_SMILES COCCN1CCC(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

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

AuxInfo 1/0/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)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;7.8153,.4835,0;2.6285,7.5254,0;4.3635,7.5203,0;4.3694,9.5153,0;2.6344,9.5204,0;.8707,-.4993,0;6.9519,.9881,0;2.6256,6.5202,0;4.3606,6.5151,0;4.3723,10.5205,0;2.6373,10.5256,0;.8707,1.5185,0;7.8158,-.5165,0;3.4975,8.0203,0;3.5004,9.0203,0;1.7371,0,0;3.4916,6.01,0;3.5063,11.0307,0;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;2.6183,3.5125,0;4.988,2.737,0;4.6933,4.4468,0;5.9786,2.9077,0;5.6839,4.6175,0;4.3504,3.5074,0;6.8076,6.9751,0;3.4887,5.01,0;5.2168,.9922,0;2.6154,2.5125,0;7.317,4.0187,0;7.1472,5.0042,0;3.5092,12.0307,0;2.6125,1.5125,0;6.3316,3.8489,0;3.4858,4.01,0;2.5983,-1.5053,0;1.7538,4.015,0;6.9774,5.9896,0;6.9447,-2.0171,0;5.2046,-1.0155,0;4.5092,12.0278,0;2.5092,12.0336,0;3.5121,13.0307,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2489,.7325,0;2.1966,7.7773,0;4.7969,7.7697,0;4.8013,9.2634,0;2.201,9.271,0;.8712,-.9993,0;6.9538,1.4881,0;2.1911,6.2727,0;4.7936,6.2651,0;4.8068,10.768,0;2.2043,10.7755,0;.8707,2.0185,0;8.2486,-.7669,0;3.9121,-.2597,0;4.5535,2.4896,0;5.1567,2.2664,0;4.6948,4.9468,0;4.2011,4.5346,0;5.9756,2.4077,0;6.4703,2.8171,0;6.1169,4.8676,0;5.5138,5.0877,0;4.0271,3.126,0;7.3003,7.06,0;6.3148,6.8902,0;6.7227,7.4678,0;2.9887,5.0114,0;3.9887,5.0085,0;5.4691,1.4238,0;4.9645,.5605,0;3.1154,2.511,0;2.1154,2.514,0;7.402,3.5259,0;7.8098,4.1036,0;7.64,5.0891,0;6.6545,4.9192,0;

Duplicates DB05119_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.sdf

Formula	C₄₀H₃₈F₅N₃O₃S
MW	735.82
InChIKey	NNBGCSGCRSCFEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.34
logP	8.3353
PSA	80.08
MR	197.467
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.02977
PM7_Total_Energy_ev	-9374.63104
PM7_Electronic_Energy_ev	-99795.4007
PM7_Dipole_Debye	5.76345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	656.75
PM7_COSMO_Volue_cubic_ang	855.16
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	3.1422473121804115
OPENEYE_Name	2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-1-quinolyl]-~{N}-[1-(2-methoxyethyl)-4-piperidyl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES	c1ccc2c(c1)c(=O)cc(n2CC(=O)N(C3CCN(CC3)CCOC)Cc4ccc(cc4)c5ccc(cc5)C(F)(F)F)SCc6cccc(c6F)F
Canonical_SMILES	COCCN1CCC(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
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
AuxInfo	1/0/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)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;7.8153,.4835,0;2.6285,7.5254,0;4.3635,7.5203,0;4.3694,9.5153,0;2.6344,9.5204,0;.8707,-.4993,0;6.9519,.9881,0;2.6256,6.5202,0;4.3606,6.5151,0;4.3723,10.5205,0;2.6373,10.5256,0;.8707,1.5185,0;7.8158,-.5165,0;3.4975,8.0203,0;3.5004,9.0203,0;1.7371,0,0;3.4916,6.01,0;3.5063,11.0307,0;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;2.6183,3.5125,0;4.988,2.737,0;4.6933,4.4468,0;5.9786,2.9077,0;5.6839,4.6175,0;4.3504,3.5074,0;6.8076,6.9751,0;3.4887,5.01,0;5.2168,.9922,0;2.6154,2.5125,0;7.317,4.0187,0;7.1472,5.0042,0;3.5092,12.0307,0;2.6125,1.5125,0;6.3316,3.8489,0;3.4858,4.01,0;2.5983,-1.5053,0;1.7538,4.015,0;6.9774,5.9896,0;6.9447,-2.0171,0;5.2046,-1.0155,0;4.5092,12.0278,0;2.5092,12.0336,0;3.5121,13.0307,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2489,.7325,0;2.1966,7.7773,0;4.7969,7.7697,0;4.8013,9.2634,0;2.201,9.271,0;.8712,-.9993,0;6.9538,1.4881,0;2.1911,6.2727,0;4.7936,6.2651,0;4.8068,10.768,0;2.2043,10.7755,0;.8707,2.0185,0;8.2486,-.7669,0;3.9121,-.2597,0;4.5535,2.4896,0;5.1567,2.2664,0;4.6948,4.9468,0;4.2011,4.5346,0;5.9756,2.4077,0;6.4703,2.8171,0;6.1169,4.8676,0;5.5138,5.0877,0;4.0271,3.126,0;7.3003,7.06,0;6.3148,6.8902,0;6.7227,7.4678,0;2.9887,5.0114,0;3.9887,5.0085,0;5.4691,1.4238,0;4.9645,.5605,0;3.1154,2.511,0;2.1154,2.514,0;7.402,3.5259,0;7.8098,4.1036,0;7.64,5.0891,0;6.6545,4.9192,0;
Duplicates	DB05119_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05119_p0.sdf