CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108237_s0_p0 (8801)

Formula C₂₇H₃₄N₈O₄S

MW 566.68

InChIKey TVPBMEFOUZJGDP-KJUFXEBMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.77

logP 1.7766

PSA 201.85

MR 160.365

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.24129

PM7_Total_Energy_ev -6622.02279

PM7_Electronic_Energy_ev -68529.25645

PM7_Dipole_Debye 5.32795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 530.99

PM7_COSMO_Volue_cubic_ang 671.72

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.809852140077821

OPENEYE_Name (6~{S},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-2-[(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1ccc2c(c1)CC(NC2)C(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@@H]1NCc2c(C1)cccc2

InChI 1/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/f/h28,31,33H,29H2

InChI_3D 1S/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/t18-,19+,20+,21-/m0/s1

AuxInfo 1/1/N:1,2,24,3,4,25,19,18,26,5,6,15,16,20,17,7,8,23,27,21,22,10,11,13,9,12,14,29,33,28,35,30,34,32,31,36,37,39,38,40/E:(28,29)/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s7;s8;s10;;s18;;s12s15;s13s18;s19s20;;s24;s24;s11s25;s5d9;w14;s16s21;s10s22s23;s12s17s20;s14;s13s27;s14s26;d10;d11;d12;d13;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s33;s34;s35;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.277,-5.6718,0;5.6278,-4.7353,0;1.7371,0,0;1.7414,1.0089,0;6.8973,-5.7411,0;6.1318,-2.1939,0;8.5369,-6.3529,0;5.2055,.2877,0;9.0212,-4.0083,0;11.5047,-9.7382,0;2.6039,-.5053,0;2.6125,1.5125,0;5.4927,-1.424,0;8.7467,-2.1022,0;8.4768,-1.132,0;6.8351,-.3093,0;3.4805,-.0073,0;7.9072,-2.6586,0;7.4707,-1.0886,0;10.5812,-7.2589,0;9.9447,-6.4876,0;11.2178,-8.0301,0;9.3081,-5.7164,0;6.0619,-6.2937,0;12.1412,-10.5094,0;3.4848,1.0014,0;7.1187,-2.0321,0;5.8443,-.4817,0;10.5185,-9.9039,0;8.6715,-4.9452,0;11.8543,-8.8013,0;5.7817,-3.1306,0;8.7025,-7.3391,0;5.5523,1.2256,0;10.0074,-3.8426,0;6.6274,-4.7736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.7952,-5.8057,0;5.3509,-4.319,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;5.1689,-1.805,0;5.0614,-1.1709,0;9.2118,-1.9186,0;8.9779,-2.5455,0;8.446,-.633,0;8.9699,-1.0492,0;6.6669,.1616,0;7.2706,-.0636,0;3.6487,-.4782,0;7.557,-3.0155,0;6.9774,-1.17,0;10.1956,-7.5771,0;10.9668,-6.9406,0;10.3303,-6.1693,0;9.559,-6.8059,0;10.8321,-8.3484,0;11.6034,-7.7118,0;9.6937,-5.3981,0;12.6343,-10.4266,0;3.9191,1.2491,0;10.3437,-10.3723,0;10.2002,-9.5182,0;8.1784,-5.028,0;12.3474,-8.7185,0;

Duplicates CHEMBL108237_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.sdf

Formula	C₂₇H₃₄N₈O₄S
MW	566.68
InChIKey	TVPBMEFOUZJGDP-KJUFXEBMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.77
logP	1.7766
PSA	201.85
MR	160.365
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.24129
PM7_Total_Energy_ev	-6622.02279
PM7_Electronic_Energy_ev	-68529.25645
PM7_Dipole_Debye	5.32795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	530.99
PM7_COSMO_Volue_cubic_ang	671.72
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.809852140077821
OPENEYE_Name	(6~{S},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-2-[(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc2c(c1)CC(NC2)C(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@@H]1NCc2c(C1)cccc2
InChI	1/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/f/h28,31,33H,29H2
InChI_3D	1S/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/t18-,19+,20+,21-/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,19,18,26,5,6,15,16,20,17,7,8,23,27,21,22,10,11,13,9,12,14,29,33,28,35,30,34,32,31,36,37,39,38,40/E:(28,29)/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s7;s8;s10;;s18;;s12s15;s13s18;s19s20;;s24;s24;s11s25;s5d9;w14;s16s21;s10s22s23;s12s17s20;s14;s13s27;s14s26;d10;d11;d12;d13;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s33;s34;s35;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.277,-5.6718,0;5.6278,-4.7353,0;1.7371,0,0;1.7414,1.0089,0;6.8973,-5.7411,0;6.1318,-2.1939,0;8.5369,-6.3529,0;5.2055,.2877,0;9.0212,-4.0083,0;11.5047,-9.7382,0;2.6039,-.5053,0;2.6125,1.5125,0;5.4927,-1.424,0;8.7467,-2.1022,0;8.4768,-1.132,0;6.8351,-.3093,0;3.4805,-.0073,0;7.9072,-2.6586,0;7.4707,-1.0886,0;10.5812,-7.2589,0;9.9447,-6.4876,0;11.2178,-8.0301,0;9.3081,-5.7164,0;6.0619,-6.2937,0;12.1412,-10.5094,0;3.4848,1.0014,0;7.1187,-2.0321,0;5.8443,-.4817,0;10.5185,-9.9039,0;8.6715,-4.9452,0;11.8543,-8.8013,0;5.7817,-3.1306,0;8.7025,-7.3391,0;5.5523,1.2256,0;10.0074,-3.8426,0;6.6274,-4.7736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.7952,-5.8057,0;5.3509,-4.319,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;5.1689,-1.805,0;5.0614,-1.1709,0;9.2118,-1.9186,0;8.9779,-2.5455,0;8.446,-.633,0;8.9699,-1.0492,0;6.6669,.1616,0;7.2706,-.0636,0;3.6487,-.4782,0;7.557,-3.0155,0;6.9774,-1.17,0;10.1956,-7.5771,0;10.9668,-6.9406,0;10.3303,-6.1693,0;9.559,-6.8059,0;10.8321,-8.3484,0;11.6034,-7.7118,0;9.6937,-5.3981,0;12.6343,-10.4266,0;3.9191,1.2491,0;10.3437,-10.3723,0;10.2002,-9.5182,0;8.1784,-5.028,0;12.3474,-8.7185,0;
Duplicates	CHEMBL108237_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p0.sdf