CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110237_s0_p7 (11055)

Formula C₂₄H₃₀N₅O₄S

MW 484.59

InChIKey IRKSGKUGDOLVOI-CBYFBNMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 3.4622

PSA 147.21

MR 137.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.29644

PM7_Total_Energy_ev -5635.94125

PM7_Electronic_Energy_ev -51177.00811

PM7_Dipole_Debye 33.77832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.857

PM7_LUMO_Energy_ev -4.582

PM7_COSMO_Area_square_ang 477.93

PM7_COSMO_Volue_cubic_ang 566.96

PM7_Electron_Affinity_ev 4.582

PM7_Ionization_Energy_ev 10.857

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -7.7195

PM7_Electronigativity_ev 7.7195

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 9.496522749003985

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

SMILES c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCc4ccc(cc4C)C(=[NH2+])N

Canonical_SMILES O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)NCc1ccc(cc1C)C(=[NH2])N

InChI 1/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/p+1/fC24H30N5O4S/h27H,25-26H2/q+1

InChI_3D 1S/C24H30N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15,25-26H2,1H3,(H,27,31)/t20-,21-/m0/s1

AuxInfo 1/1/N:22,1,2,3,5,6,4,7,18,17,8,23,19,16,24,12,10,9,11,21,20,13,14,15,25,28,29,27,26,30,31,32,33,34/E:(3,4)(5,6)(25,26)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s9;;s13;;s17;;s15s17;s18s19;s12;s11;s10;d14;s13s20s21;s16s19;s14;s15s23;d13;d15;;;s24s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s28;s29;s25;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;6.8043,-4.693,0;-2.6113,3.5033,0;-3.4744,1.9983,0;5.9383,-4.1929,0;7.6763,-3.1929,0;7.6733,-4.1981,0;-2.6024,2.4982,0;5.9413,-3.1877,0;6.8103,-2.6826,0;.868,-.4979,0;8.5371,-4.7019,0;4.2093,-1.1877,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;6.8133,-1.6826,0;5.0753,-2.6877,0;-1.735,2.0008,0;8.5326,-5.7019,0;1.736,-.0013,0;0,1.0058,0;9.4053,-4.2058,0;4.2093,-2.1877,0;.8674,-1.4979,0;5.0754,-.6877,0;-.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;6.8028,-5.193,0;-2.1797,3.7559,0;-3.4744,1.4983,0;5.5049,-4.4422,0;8.1108,-2.9455,0;-.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;6.3133,-1.6811,0;7.3133,-1.6841,0;6.8148,-1.1826,0;5.3253,-2.2547,0;4.8253,-3.1207,0;-1.4862,2.4345,0;-1.9837,1.567,0;8.0985,-5.95,0;9.4075,-3.7058,0;9.8372,-4.4577,0;3.7763,-2.4376,0;8.9645,-5.9538,0;

Duplicates CHEMBL110237_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.sdf

Formula	C₂₄H₃₀N₅O₄S
MW	484.59
InChIKey	IRKSGKUGDOLVOI-CBYFBNMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	3.4622
PSA	147.21
MR	137.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.29644
PM7_Total_Energy_ev	-5635.94125
PM7_Electronic_Energy_ev	-51177.00811
PM7_Dipole_Debye	33.77832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.857
PM7_LUMO_Energy_ev	-4.582
PM7_COSMO_Area_square_ang	477.93
PM7_COSMO_Volue_cubic_ang	566.96
PM7_Electron_Affinity_ev	4.582
PM7_Ionization_Energy_ev	10.857
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-7.7195
PM7_Electronigativity_ev	7.7195
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	9.496522749003985
OPENEYE_Name	[[4-[[[(2~{S},6~{S},8~{a}~{S})-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]-3-methyl-phenyl]-amino-methylene]ammonium
SMILES	c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCc4ccc(cc4C)C(=[NH2+])N
Canonical_SMILES	O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)NCc1ccc(cc1C)C(=[NH2])N
InChI	1/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/p+1/fC24H30N5O4S/h27H,25-26H2/q+1
InChI_3D	1S/C24H30N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15,25-26H2,1H3,(H,27,31)/t20-,21-/m0/s1
AuxInfo	1/1/N:22,1,2,3,5,6,4,7,18,17,8,23,19,16,24,12,10,9,11,21,20,13,14,15,25,28,29,27,26,30,31,32,33,34/E:(3,4)(5,6)(25,26)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s9;;s13;;s17;;s15s17;s18s19;s12;s11;s10;d14;s13s20s21;s16s19;s14;s15s23;d13;d15;;;s24s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s28;s29;s25;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;6.8043,-4.693,0;-2.6113,3.5033,0;-3.4744,1.9983,0;5.9383,-4.1929,0;7.6763,-3.1929,0;7.6733,-4.1981,0;-2.6024,2.4982,0;5.9413,-3.1877,0;6.8103,-2.6826,0;.868,-.4979,0;8.5371,-4.7019,0;4.2093,-1.1877,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;6.8133,-1.6826,0;5.0753,-2.6877,0;-1.735,2.0008,0;8.5326,-5.7019,0;1.736,-.0013,0;0,1.0058,0;9.4053,-4.2058,0;4.2093,-2.1877,0;.8674,-1.4979,0;5.0754,-.6877,0;-.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;6.8028,-5.193,0;-2.1797,3.7559,0;-3.4744,1.4983,0;5.5049,-4.4422,0;8.1108,-2.9455,0;-.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;6.3133,-1.6811,0;7.3133,-1.6841,0;6.8148,-1.1826,0;5.3253,-2.2547,0;4.8253,-3.1207,0;-1.4862,2.4345,0;-1.9837,1.567,0;8.0985,-5.95,0;9.4075,-3.7058,0;9.8372,-4.4577,0;3.7763,-2.4376,0;8.9645,-5.9538,0;
Duplicates	CHEMBL110237_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110237_s0_p7.sdf