CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14821_p0_t1 (12047)

Formula C₂₀H₂₄F₃N₄O₃S

MW 457.49

InChIKey BJDZBXGJNBMCAV-OPGDVHNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.0261

PSA 111.7

MR 123.665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.02896

PM7_Total_Energy_ev -5975.73042

PM7_Electronic_Energy_ev -46854.79184

PM7_Dipole_Debye 21.47229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.441

PM7_LUMO_Energy_ev -4.454

PM7_COSMO_Area_square_ang 429.62

PM7_COSMO_Volue_cubic_ang 504.28

PM7_Electron_Affinity_ev 4.454

PM7_Ionization_Energy_ev 12.441

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -8.4475

PM7_Electronigativity_ev 8.4475

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 8.93455067609866

OPENEYE_Name 2-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)CC4CCCCC4

Canonical_SMILES O=N(=O)c1cc(cc2c1sc(nc2=O)N1CC[NH+](CC1)CC1CCCCC1)C(F)(F)F

InChI 1/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2/p+1/fC20H24F3N4O3S/h25H/q+1

InChI_3D 1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2/p+1

AuxInfo 1/1/N:9,10,11,12,13,16,17,14,15,1,2,19,18,4,3,5,6,7,8,20,28,29,30,21,24,22,23,25,26,27,31/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(29,30)/F:m/E:m/CRV:27.5/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;s9;s9;s10;s11;;;s14;s15;s12s13;s18;s4;s7d8;s8s14s15;s5;s16s17s19;d7;d23;d23;s20;s20;s20;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;9.0104,6.8111,0;9.0136,5.8111,0;8.1457,7.3134,0;8.1432,5.3082,0;7.2753,6.8105,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;7.2696,5.8054,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;9.1818,7.2808,0;9.5029,6.7249,0;9.5058,5.899,0;9.1852,5.3414,0;7.8246,7.6966,0;8.4677,7.6959,0;8.4655,4.9259,0;7.8234,4.9238,0;6.7826,6.7255,0;7.1051,7.2807,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;6.7774,5.8931,0;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;

Duplicates DB14821_p0_t1;DB14821_p7_t0;DB14821_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.sdf

Formula	C₂₀H₂₄F₃N₄O₃S
MW	457.49
InChIKey	BJDZBXGJNBMCAV-OPGDVHNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.0261
PSA	111.7
MR	123.665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.02896
PM7_Total_Energy_ev	-5975.73042
PM7_Electronic_Energy_ev	-46854.79184
PM7_Dipole_Debye	21.47229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.441
PM7_LUMO_Energy_ev	-4.454
PM7_COSMO_Area_square_ang	429.62
PM7_COSMO_Volue_cubic_ang	504.28
PM7_Electron_Affinity_ev	4.454
PM7_Ionization_Energy_ev	12.441
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-8.4475
PM7_Electronigativity_ev	8.4475
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	8.93455067609866
OPENEYE_Name	2-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)CC4CCCCC4
Canonical_SMILES	O=N(=O)c1cc(cc2c1sc(nc2=O)N1CC[NH+](CC1)CC1CCCCC1)C(F)(F)F
InChI	1/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2/p+1/fC20H24F3N4O3S/h25H/q+1
InChI_3D	1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2/p+1
AuxInfo	1/1/N:9,10,11,12,13,16,17,14,15,1,2,19,18,4,3,5,6,7,8,20,28,29,30,21,24,22,23,25,26,27,31/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(29,30)/F:m/E:m/CRV:27.5/rA:55nCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;s9;s9;s10;s11;;;s14;s15;s12s13;s18;s4;s7d8;s8s14s15;s5;s16s17s19;d7;d23;d23;s20;s20;s20;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;9.0104,6.8111,0;9.0136,5.8111,0;8.1457,7.3134,0;8.1432,5.3082,0;7.2753,6.8105,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;7.2696,5.8054,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;9.1818,7.2808,0;9.5029,6.7249,0;9.5058,5.899,0;9.1852,5.3414,0;7.8246,7.6966,0;8.4677,7.6959,0;8.4655,4.9259,0;7.8234,4.9238,0;6.7826,6.7255,0;7.1051,7.2807,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;6.7774,5.8931,0;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;
Duplicates	DB14821_p0_t1;DB14821_p7_t0;DB14821_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t1.sdf