CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07049_t0 (6399)

Formula C₂₁H₂₇N₃O₄S

MW 417.52

InChIKey SOFGQQQVQZQJFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 5.29

PSA 98.66

MR 121.829

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.48236

PM7_Total_Energy_ev -4857.29401

PM7_Electronic_Energy_ev -41373.64969

PM7_Dipole_Debye 6.58011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 414.06

PM7_COSMO_Volue_cubic_ang 496.04

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.9439697885196376

OPENEYE_Name (1~{R},2~{R})-1-(4-~{tert}-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

SMILES c1cc(ccc1C(C)(C)C)S(=O)(=O)N2CCN(CC2C)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)N1CCN([C@@H](C1)C)S(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3

InChI_3D 1S/C21H28N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3,(H,25,26)/t16-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,21,22,23,24,25,26,27,28,29/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/CRV:24.5,29.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s13;;s15;s16;;;;s9s18s19s20;s10s13s15;s14s16;s11;s24;d24;;;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;1.8674,6.523,0;-.1326,6.523,0;.8674,7.523,0;.8674,6.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;1.7334,-5.008,0;.0014,-5.008,0;1.8674,2.5126,0;-.1326,2.5126,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1686,3.7716,0;-.4338,3.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.8674,6.023,0;1.8674,7.023,0;2.3674,6.523,0;-.1326,7.023,0;-.1326,6.023,0;-.6326,6.523,0;1.3674,7.523,0;.3674,7.523,0;.8674,8.023,0;

Duplicates DB07049_t0;DB07049_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.sdf

Formula	C₂₁H₂₇N₃O₄S
MW	417.52
InChIKey	SOFGQQQVQZQJFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	5.29
PSA	98.66
MR	121.829
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.48236
PM7_Total_Energy_ev	-4857.29401
PM7_Electronic_Energy_ev	-41373.64969
PM7_Dipole_Debye	6.58011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	414.06
PM7_COSMO_Volue_cubic_ang	496.04
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.9439697885196376
OPENEYE_Name	(1~{R},2~{R})-1-(4-~{tert}-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
SMILES	c1cc(ccc1C(C)(C)C)S(=O)(=O)N2CCN(CC2C)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)N1CCN([C@@H](C1)C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3
InChI_3D	1S/C21H28N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3,(H,25,26)/t16-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,21,22,23,24,25,26,27,28,29/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/CRV:24.5,29.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s13;;s15;s16;;;;s9s18s19s20;s10s13s15;s14s16;s11;s24;d24;;;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;1.8674,6.523,0;-.1326,6.523,0;.8674,7.523,0;.8674,6.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;1.7334,-5.008,0;.0014,-5.008,0;1.8674,2.5126,0;-.1326,2.5126,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1686,3.7716,0;-.4338,3.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.8674,6.023,0;1.8674,7.023,0;2.3674,6.523,0;-.1326,7.023,0;-.1326,6.023,0;-.6326,6.523,0;1.3674,7.523,0;.3674,7.523,0;.8674,8.023,0;
Duplicates	DB07049_t0;DB07049_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07049_t0.sdf