CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106988_s0_p7 (7420)

Formula C₂₂H₃₃N₄O₄S

MW 449.59

InChIKey DPGCELIZFJGYEU-JRBHNDEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.456

PSA 122.81

MR 126.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.84379

PM7_Total_Energy_ev -5246.33371

PM7_Electronic_Energy_ev -52391.9518

PM7_Dipole_Debye 6.96113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.042

PM7_LUMO_Energy_ev -2.787

PM7_COSMO_Area_square_ang 395.39

PM7_COSMO_Volue_cubic_ang 528.2

PM7_Electron_Affinity_ev 2.787

PM7_Ionization_Energy_ev 12.042

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -7.4145

PM7_Electronigativity_ev 7.4145

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 5.940011912479741

OPENEYE_Name [4-[[[(2~{R},6~{R},8~{a}~{S})-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]cyclohexyl]ammonium

SMILES c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCC(CC4)[NH3+]

Canonical_SMILES [NH3+][C@@H]1CC[C@@H](CC1)CNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1

InChI 1/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/p+1/fC22H33N4O4S/h23-24H/q+1

InChI_3D 1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/p+1/t16-,18+,19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s20;s8s22;d7;d8;;;s21s24d29d30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s25;s26;s25;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;-2.6113,3.5033,0;-3.4744,1.9983,0;-2.6024,2.4982,0;.868,-.4979,0;4.2093,-1.1877,0;;3.2858,.5022,0;8.4424,-2.2326,0;6.8126,-2.8276,0;2.6938,1.3168,0;8.7871,-3.1769,0;7.1572,-3.7718,0;.868,1.5137,0;2.6938,-.3126,0;7.4569,-2.0628,0;1.736,1.0058,0;8.1462,-3.9513,0;-1.735,2.0008,0;5.9414,-1.1877,0;1.736,-.0013,0;0,1.0058,0;9.6643,-4.8219,0;5.0754,-.6877,0;.8674,-1.4979,0;4.2093,-2.1877,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;-2.1797,3.7559,0;-3.4744,1.4983,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;8.4409,-1.7327,0;8.9346,-2.1449,0;6.3795,-3.0776,0;6.4916,-2.4442,0;2.4905,1.7736,0;3.1268,1.5668,0;9.2193,-2.9257,0;9.1103,-3.5584,0;7.1557,-4.2718,0;6.6647,-3.8581,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;7.627,-1.5926,0;1.3023,.7571,0;7.9747,-4.421,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.6913,-1.6207,0;6.1914,-.7547,0;9.9131,-4.3882,0;9.4156,-5.2556,0;5.0754,-.1877,0;10.098,-5.0706,0;

Duplicates CHEMBL106988_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.sdf

Formula	C₂₂H₃₃N₄O₄S
MW	449.59
InChIKey	DPGCELIZFJGYEU-JRBHNDEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.456
PSA	122.81
MR	126.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.84379
PM7_Total_Energy_ev	-5246.33371
PM7_Electronic_Energy_ev	-52391.9518
PM7_Dipole_Debye	6.96113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.042
PM7_LUMO_Energy_ev	-2.787
PM7_COSMO_Area_square_ang	395.39
PM7_COSMO_Volue_cubic_ang	528.2
PM7_Electron_Affinity_ev	2.787
PM7_Ionization_Energy_ev	12.042
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-7.4145
PM7_Electronigativity_ev	7.4145
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	5.940011912479741
OPENEYE_Name	[4-[[[(2~{R},6~{R},8~{a}~{S})-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]cyclohexyl]ammonium
SMILES	c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCC(CC4)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1CC[C@@H](CC1)CNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1
InChI	1/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/p+1/fC22H33N4O4S/h23-24H/q+1
InChI_3D	1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/p+1/t16-,18+,19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s20;s8s22;d7;d8;;;s21s24d29d30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s25;s26;s25;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;-2.6113,3.5033,0;-3.4744,1.9983,0;-2.6024,2.4982,0;.868,-.4979,0;4.2093,-1.1877,0;;3.2858,.5022,0;8.4424,-2.2326,0;6.8126,-2.8276,0;2.6938,1.3168,0;8.7871,-3.1769,0;7.1572,-3.7718,0;.868,1.5137,0;2.6938,-.3126,0;7.4569,-2.0628,0;1.736,1.0058,0;8.1462,-3.9513,0;-1.735,2.0008,0;5.9414,-1.1877,0;1.736,-.0013,0;0,1.0058,0;9.6643,-4.8219,0;5.0754,-.6877,0;.8674,-1.4979,0;4.2093,-2.1877,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;-2.1797,3.7559,0;-3.4744,1.4983,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;8.4409,-1.7327,0;8.9346,-2.1449,0;6.3795,-3.0776,0;6.4916,-2.4442,0;2.4905,1.7736,0;3.1268,1.5668,0;9.2193,-2.9257,0;9.1103,-3.5584,0;7.1557,-4.2718,0;6.6647,-3.8581,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;7.627,-1.5926,0;1.3023,.7571,0;7.9747,-4.421,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.6913,-1.6207,0;6.1914,-.7547,0;9.9131,-4.3882,0;9.4156,-5.2556,0;5.0754,-.1877,0;10.098,-5.0706,0;
Duplicates	CHEMBL106988_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p7.sdf