CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07455 (6902)

Formula C₂₀H₂₈N₂O₄S₂

MW 424.57

InChIKey ZESUARCHWPARIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 5.6024

PSA 109.1

MR 114.183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.39713

PM7_Total_Energy_ev -4741.60576

PM7_Electronic_Energy_ev -38195.14039

PM7_Dipole_Debye 6.21736

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 507.67

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.2160410787437415

OPENEYE_Name ~{N}-[(2~{R})-2-[4-[4-[(1~{R})-2-(methanesulfonamido)-1-methyl-ethyl]phenyl]phenyl]propyl]methanesulfonamide

SMILES c1cc(ccc1c2ccc(cc2)C(C)CNS(=O)(=O)C)C(C)CNS(=O)(=O)C

Canonical_SMILES C[C@H](c1ccc(cc1)c1ccc(cc1)[C@H](CNS(=O)(=O)C)C)CNS(=O)(=O)C

InChI 1/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3

InChI_3D 1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

AuxInfo 1/0/N:13,14,15,16,5,6,7,8,1,2,3,4,17,18,19,20,11,12,9,10,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)/CRV:27.6,28.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;;s11s13s17;s12s14s18;s17;s18;;;;;s15s21d23d24;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-1,3.0104,0;1,-4.7604,0;3,4.7425,0;-3,-6.4925,0;1,3.0104,0;-1,-4.7604,0;0,3.0104,0;0,-4.7604,0;2,3.0104,0;-2,-4.7604,0;3.366,3.3764,0;1.634,4.3764,0;-3.366,-5.1264,0;-1.634,-6.1264,0;2.5,3.8764,0;-2.5,-5.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;3.433,4.4925,0;2.567,4.9925,0;3.25,5.1755,0;-3.433,-6.2425,0;-2.567,-6.7425,0;-3.25,-6.9255,0;1,3.5104,0;1,2.5104,0;-1,-5.2604,0;-1,-4.2604,0;0,3.5104,0;0,-5.2604,0;2.25,2.5774,0;-2.25,-4.3274,0;

Duplicates DB07455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.sdf

Formula	C₂₀H₂₈N₂O₄S₂
MW	424.57
InChIKey	ZESUARCHWPARIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	5.6024
PSA	109.1
MR	114.183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.39713
PM7_Total_Energy_ev	-4741.60576
PM7_Electronic_Energy_ev	-38195.14039
PM7_Dipole_Debye	6.21736
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	507.67
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.2160410787437415
OPENEYE_Name	~{N}-[(2~{R})-2-[4-[4-[(1~{R})-2-(methanesulfonamido)-1-methyl-ethyl]phenyl]phenyl]propyl]methanesulfonamide
SMILES	c1cc(ccc1c2ccc(cc2)C(C)CNS(=O)(=O)C)C(C)CNS(=O)(=O)C
Canonical_SMILES	C[C@H](c1ccc(cc1)c1ccc(cc1)[C@H](CNS(=O)(=O)C)C)CNS(=O)(=O)C
InChI	1/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3
InChI_3D	1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1
AuxInfo	1/0/N:13,14,15,16,5,6,7,8,1,2,3,4,17,18,19,20,11,12,9,10,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)/CRV:27.6,28.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;;s11s13s17;s12s14s18;s17;s18;;;;;s15s21d23d24;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-1,3.0104,0;1,-4.7604,0;3,4.7425,0;-3,-6.4925,0;1,3.0104,0;-1,-4.7604,0;0,3.0104,0;0,-4.7604,0;2,3.0104,0;-2,-4.7604,0;3.366,3.3764,0;1.634,4.3764,0;-3.366,-5.1264,0;-1.634,-6.1264,0;2.5,3.8764,0;-2.5,-5.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;3.433,4.4925,0;2.567,4.9925,0;3.25,5.1755,0;-3.433,-6.2425,0;-2.567,-6.7425,0;-3.25,-6.9255,0;1,3.5104,0;1,2.5104,0;-1,-5.2604,0;-1,-4.2604,0;0,3.5104,0;0,-5.2604,0;2.25,2.5774,0;-2.25,-4.3274,0;
Duplicates	DB07455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07455.sdf