CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110510_p0 (11361)

Formula C₂₃H₂₇N₅O₅S

MW 485.56

InChIKey WTAXDIYSNJQMHX-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.6503

PSA 153.78

MR 132.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.01294

PM7_Total_Energy_ev -5772.45244

PM7_Electronic_Energy_ev -50392.99696

PM7_Dipole_Debye 4.46126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 473.58

PM7_COSMO_Volue_cubic_ang 552.05

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.4046870549185275

OPENEYE_Name (2~{R},6~{S},8~{a}~{S})-2-benzylsulfonyl-~{N}-[[4-[(~{E})-~{N}'-hydroxycarbamimidoyl]phenyl]methyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCc4ccc(cc4)C(=NO)N

Canonical_SMILES O/N=C(/c1ccc(cc1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)N

InChI 1/C23H27N5O5S/c24-22(26-31)18-8-6-16(7-9-18)12-25-23(30)20-11-10-19-13-27(14-21(29)28(19)20)34(32,33)15-17-4-2-1-3-5-17/h1-9,19-20,31H,10-15H2,(H2,24,26)(H,25,30)/f/h25H,24H2

InChI_3D 1S/C23H27N5O5S/c24-22(26-31)18-8-6-16(7-9-18)12-25-23(30)20-11-10-19-13-27(14-21(29)28(19)20)34(32,33)15-17-4-2-1-3-5-17/h1-9,19-20,31H,10-15H2,(H2,24,26)(H,25,30)/t19-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,18,17,22,19,16,23,11,12,10,21,20,13,14,15,27,28,24,26,25,29,30,33,31,32,34/E:(2,3)(4,5)(6,7)(8,9)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;s10;;s13;;s17;;s15s17;s18s19;s11;s12;w14;s13s20s21;s16s19;s14;s15s22;d13;d15;;;s24;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s27;s27;s28;s33;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;7.0357,-2.8179,0;6.1682,-4.3205,0;-2.6113,3.5033,0;-3.4744,1.9983,0;6.1652,-2.3153,0;5.2977,-3.8178,0;7.0328,-3.818,0;5.2918,-2.8127,0;-2.6024,2.4982,0;.868,-.4979,0;7.8988,-4.318,0;3.5598,-.8126,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;4.4258,-2.3127,0;-1.735,2.0008,0;8.7649,-3.818,0;1.736,-.0013,0;0,1.0058,0;7.8988,-5.318,0;3.5598,-1.8126,0;.8674,-1.4979,0;4.4259,-.3127,0;-.37,2.3708,0;-1.365,.6358,0;9.6309,-4.318,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;7.4691,-2.5686,0;6.1689,-4.8205,0;-2.1797,3.7559,0;-3.4744,1.4983,0;6.1667,-1.8153,0;4.8654,-4.0691,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;4.1758,-2.7457,0;4.6758,-1.8797,0;-1.4862,2.4345,0;-1.9837,1.567,0;7.4658,-5.568,0;8.3318,-5.568,0;3.1267,-2.0626,0;10.0639,-4.0681,0;

Duplicates CHEMBL110510_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.sdf

Formula	C₂₃H₂₇N₅O₅S
MW	485.56
InChIKey	WTAXDIYSNJQMHX-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.6503
PSA	153.78
MR	132.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.01294
PM7_Total_Energy_ev	-5772.45244
PM7_Electronic_Energy_ev	-50392.99696
PM7_Dipole_Debye	4.46126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	473.58
PM7_COSMO_Volue_cubic_ang	552.05
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.4046870549185275
OPENEYE_Name	(2~{R},6~{S},8~{a}~{S})-2-benzylsulfonyl-~{N}-[[4-[(~{E})-~{N}'-hydroxycarbamimidoyl]phenyl]methyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCc4ccc(cc4)C(=NO)N
Canonical_SMILES	O/N=C(/c1ccc(cc1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)N
InChI	1/C23H27N5O5S/c24-22(26-31)18-8-6-16(7-9-18)12-25-23(30)20-11-10-19-13-27(14-21(29)28(19)20)34(32,33)15-17-4-2-1-3-5-17/h1-9,19-20,31H,10-15H2,(H2,24,26)(H,25,30)/f/h25H,24H2
InChI_3D	1S/C23H27N5O5S/c24-22(26-31)18-8-6-16(7-9-18)12-25-23(30)20-11-10-19-13-27(14-21(29)28(19)20)34(32,33)15-17-4-2-1-3-5-17/h1-9,19-20,31H,10-15H2,(H2,24,26)(H,25,30)/t19-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,18,17,22,19,16,23,11,12,10,21,20,13,14,15,27,28,24,26,25,29,30,33,31,32,34/E:(2,3)(4,5)(6,7)(8,9)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;s10;;s13;;s17;;s15s17;s18s19;s11;s12;w14;s13s20s21;s16s19;s14;s15s22;d13;d15;;;s24;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s27;s27;s28;s33;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;7.0357,-2.8179,0;6.1682,-4.3205,0;-2.6113,3.5033,0;-3.4744,1.9983,0;6.1652,-2.3153,0;5.2977,-3.8178,0;7.0328,-3.818,0;5.2918,-2.8127,0;-2.6024,2.4982,0;.868,-.4979,0;7.8988,-4.318,0;3.5598,-.8126,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;4.4258,-2.3127,0;-1.735,2.0008,0;8.7649,-3.818,0;1.736,-.0013,0;0,1.0058,0;7.8988,-5.318,0;3.5598,-1.8126,0;.8674,-1.4979,0;4.4259,-.3127,0;-.37,2.3708,0;-1.365,.6358,0;9.6309,-4.318,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;7.4691,-2.5686,0;6.1689,-4.8205,0;-2.1797,3.7559,0;-3.4744,1.4983,0;6.1667,-1.8153,0;4.8654,-4.0691,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;4.1758,-2.7457,0;4.6758,-1.8797,0;-1.4862,2.4345,0;-1.9837,1.567,0;7.4658,-5.568,0;8.3318,-5.568,0;3.1267,-2.0626,0;10.0639,-4.0681,0;
Duplicates	CHEMBL110510_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110510_p0.sdf