CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12717 (10504)

Formula C₂₁H₃₀N₂O₄S₂

MW 438.6

InChIKey ULRDYYKSPCRXAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

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 3.37

logP 5.82

PSA 109.1

MR 118.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.75873

PM7_Total_Energy_ev -4891.63943

PM7_Electronic_Energy_ev -40781.82174

PM7_Dipole_Debye 8.74242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 447.37

PM7_COSMO_Volue_cubic_ang 529.02

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.50243578893559

OPENEYE_Name ~{N}-[(2~{R})-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide

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

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

InChI 1/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3

InChI_3D 1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:14,15,13,16,5,6,1,2,7,8,3,4,17,18,19,21,20,11,12,9,10,22,23,24,25,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(24,25)(26,27)/CRV:28.6,29.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;s11;s17;;s12s13s19;s14s15;s18;s19;;;;;s16s22d24d25;s21s23d26d27;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;s19;s20;s21;s22;s23;/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,-4.7604,0;-2.134,-6.9925,0;-3.866,-5.9925,0;1.732,6.0104,0;0,3.0104,0;0,4.0104,0;-1,-4.7604,0;0,-4.7604,0;-3,-6.4925,0;0,5.0104,0;-2,-4.7604,0;.366,6.3764,0;1.366,4.6444,0;-3.366,-5.1264,0;-1.634,-6.1264,0;.866,5.5104,0;-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,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;-2.384,-7.4255,0;-1.884,-6.5594,0;-1.701,-7.2425,0;-3.616,-5.5594,0;-4.116,-6.4255,0;-4.299,-5.7425,0;1.982,5.5774,0;1.482,6.4434,0;2.1651,6.2604,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1,-5.2604,0;-1,-4.2604,0;0,-5.2604,0;-3.25,-6.9255,0;-.433,5.2604,0;-2.25,-4.3274,0;

Duplicates DB12717

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.sdf

Formula	C₂₁H₃₀N₂O₄S₂
MW	438.6
InChIKey	ULRDYYKSPCRXAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
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	3.37
logP	5.82
PSA	109.1
MR	118.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.75873
PM7_Total_Energy_ev	-4891.63943
PM7_Electronic_Energy_ev	-40781.82174
PM7_Dipole_Debye	8.74242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	447.37
PM7_COSMO_Volue_cubic_ang	529.02
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.50243578893559
OPENEYE_Name	~{N}-[(2~{R})-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
SMILES	c1cc(ccc1c2ccc(cc2)C(C)CNS(=O)(=O)C(C)C)CCNS(=O)(=O)C
Canonical_SMILES	C[C@H](c1ccc(cc1)c1ccc(cc1)CCNS(=O)(=O)C)CNS(=O)(=O)C(C)C
InChI	1/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3
InChI_3D	1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:14,15,13,16,5,6,1,2,7,8,3,4,17,18,19,21,20,11,12,9,10,22,23,24,25,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(24,25)(26,27)/CRV:28.6,29.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;s11;s17;;s12s13s19;s14s15;s18;s19;;;;;s16s22d24d25;s21s23d26d27;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;s19;s20;s21;s22;s23;/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,-4.7604,0;-2.134,-6.9925,0;-3.866,-5.9925,0;1.732,6.0104,0;0,3.0104,0;0,4.0104,0;-1,-4.7604,0;0,-4.7604,0;-3,-6.4925,0;0,5.0104,0;-2,-4.7604,0;.366,6.3764,0;1.366,4.6444,0;-3.366,-5.1264,0;-1.634,-6.1264,0;.866,5.5104,0;-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,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;-2.384,-7.4255,0;-1.884,-6.5594,0;-1.701,-7.2425,0;-3.616,-5.5594,0;-4.116,-6.4255,0;-4.299,-5.7425,0;1.982,5.5774,0;1.482,6.4434,0;2.1651,6.2604,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-1,-5.2604,0;-1,-4.2604,0;0,-5.2604,0;-3.25,-6.9255,0;-.433,5.2604,0;-2.25,-4.3274,0;
Duplicates	DB12717
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12717.sdf