CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14821_p0_t0 (12046)

Formula C₂₀H₂₃F₃N₄O₃S

MW 456.49

InChIKey BJDZBXGJNBMCAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.7033

PSA 114.34

MR 121.121

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.82823

PM7_Total_Energy_ev -5968.70951

PM7_Electronic_Energy_ev -46015.4458

PM7_Dipole_Debye 5.96567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -2.047

PM7_COSMO_Area_square_ang 428.92

PM7_COSMO_Volue_cubic_ang 497.1

PM7_Electron_Affinity_ev 2.047

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -5.675

PM7_Electronigativity_ev 5.675

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 4.438481945975744

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

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC4CCCCC4

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(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

InChI_3D 1S/C20H24F3N4O3S/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,(H,29,30)

AuxInfo 1/0/N:9,10,11,12,13,16,17,14,15,1,2,19,18,4,3,5,6,7,8,20,28,29,30,21,23,22,24,26,25,27,31/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(29,30)/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;s9;s9;s10;s11;;;s14;s15;s12s13;s18;s4;s7d8;s8s14s15;s16s17s19;s5;s24;d7;d24;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;/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;10.4404,3.5372,0;9.7985,2.7703,0;10.1026,4.4785,0;8.8089,2.9465,0;9.113,4.6546,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.4611,3.8896,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;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;10.874,3.786,0;10.7615,3.1539,0;10.2316,2.5204,0;9.6272,2.3006,0;10.1039,4.9784,0;10.5953,4.5635,0;8.809,2.4465,0;8.3167,2.8586,0;8.6814,4.9071,0;9.2857,5.1239,0;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;8.1411,4.2737,0;7.1959,2.5811,0;6.6957,3.447,0;

Duplicates DB14821_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.sdf

Formula	C₂₀H₂₃F₃N₄O₃S
MW	456.49
InChIKey	BJDZBXGJNBMCAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.7033
PSA	114.34
MR	121.121
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.82823
PM7_Total_Energy_ev	-5968.70951
PM7_Electronic_Energy_ev	-46015.4458
PM7_Dipole_Debye	5.96567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-2.047
PM7_COSMO_Area_square_ang	428.92
PM7_COSMO_Volue_cubic_ang	497.1
PM7_Electron_Affinity_ev	2.047
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-5.675
PM7_Electronigativity_ev	5.675
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	4.438481945975744
OPENEYE_Name	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC4CCCCC4
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(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
InChI_3D	1S/C20H24F3N4O3S/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,(H,29,30)
AuxInfo	1/0/N:9,10,11,12,13,16,17,14,15,1,2,19,18,4,3,5,6,7,8,20,28,29,30,21,23,22,24,26,25,27,31/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(29,30)/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;s9;s9;s10;s11;;;s14;s15;s12s13;s18;s4;s7d8;s8s14s15;s16s17s19;s5;s24;d7;d24;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;/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;10.4404,3.5372,0;9.7985,2.7703,0;10.1026,4.4785,0;8.8089,2.9465,0;9.113,4.6546,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.4611,3.8896,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;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;10.874,3.786,0;10.7615,3.1539,0;10.2316,2.5204,0;9.6272,2.3006,0;10.1039,4.9784,0;10.5953,4.5635,0;8.809,2.4465,0;8.3167,2.8586,0;8.6814,4.9071,0;9.2857,5.1239,0;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;8.1411,4.2737,0;7.1959,2.5811,0;6.6957,3.447,0;
Duplicates	DB14821_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14821_p0_t0.sdf