CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108237_s0_p7 (8802)

Formula C₂₇H₃₆N₈O₄S

MW 568.69

InChIKey TVPBMEFOUZJGDP-LBTSNQKXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.77

logP 2.205

PSA 208.6

MR 162.29

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.62037

PM7_Total_Energy_ev -6636.25153

PM7_Electronic_Energy_ev -69146.77967

PM7_Dipole_Debye 12.21388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.617

PM7_LUMO_Energy_ev -5.346

PM7_COSMO_Area_square_ang 534.55

PM7_COSMO_Volue_cubic_ang 676.63

PM7_Electron_Affinity_ev 5.346

PM7_Ionization_Energy_ev 13.617

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -9.4815

PM7_Electronigativity_ev 9.4815

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 10.869162404787813

OPENEYE_Name [amino-[[(4~{R})-4-[[(6~{S},8~{a}~{S})-4-oxo-2-[(3~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium

SMILES c1ccc2c(c1)CC([NH2+]C2)C(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@@H]1[NH2+]Cc2c(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)/p+2/fC27H36N8O4S/h31-33H,28-29H2/q+2

InChI_3D 1S/C27H35N8O4S/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/h1-2,4-5,10-11,18-21,31-32H,3,6-9,12-15,28-29H2,(H,33,38)/p+1/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/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s7;s8;s10;;s18;;s12s15;s13s18;s19s20;;s24;s24;s11s25;s5d9;d14;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;s29;s30;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;11.3183,-6.1091,0;11.1513,-5.1231,0;1.7371,0,0;1.7414,1.0089,0;9.7141,-5.87,0;5.3926,-2.3204,0;8.728,-6.0356,0;4.4662,.1613,0;7.8045,-3.5563,0;4.0696,-7.461,0;2.6039,-.5053,0;2.6125,1.5125,0;4.7534,-1.5504,0;8.0074,-2.2286,0;7.7376,-1.2585,0;6.0958,-.4357,0;3.4805,-.0073,0;7.1679,-2.785,0;6.7315,-1.215,0;6.5489,-6.5375,0;7.3202,-5.9009,0;5.7777,-7.1741,0;8.0914,-5.2644,0;10.4297,-6.5709,0;3.9039,-6.4748,0;3.4848,1.0014,0;6.3794,-2.1585,0;5.105,-.6081,0;3.2984,-8.0975,0;7.4549,-4.4932,0;5.0065,-7.8106,0;5.0424,-3.2571,0;8.3783,-6.9725,0;4.8131,1.0992,0;8.7907,-3.3906,0;10.1626,-4.9712,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;11.7659,-6.332,0;11.5021,-4.7669,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;4.4296,-1.9314,0;4.3222,-1.2973,0;8.4725,-2.045,0;8.2386,-2.672,0;7.7068,-.7594,0;8.2307,-1.1756,0;5.9277,.0352,0;6.5313,-.19,0;3.6487,-.4782,0;6.8177,-3.1419,0;6.2381,-1.2964,0;6.8672,-6.9231,0;6.2307,-6.1519,0;7.0019,-5.5153,0;7.6385,-6.2866,0;5.4594,-6.7884,0;6.096,-7.5597,0;8.477,-4.9461,0;4.2896,-6.1565,0;3.6585,1.4703,0;2.8299,-7.9227,0;3.3812,-8.5906,0;6.9618,-4.576,0;5.0893,-8.3037,0;3.4355,-6.3,0;3.9768,.9121,0;

Duplicates CHEMBL108237_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.sdf

Formula	C₂₇H₃₆N₈O₄S
MW	568.69
InChIKey	TVPBMEFOUZJGDP-LBTSNQKXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.77
logP	2.205
PSA	208.6
MR	162.29
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.62037
PM7_Total_Energy_ev	-6636.25153
PM7_Electronic_Energy_ev	-69146.77967
PM7_Dipole_Debye	12.21388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.617
PM7_LUMO_Energy_ev	-5.346
PM7_COSMO_Area_square_ang	534.55
PM7_COSMO_Volue_cubic_ang	676.63
PM7_Electron_Affinity_ev	5.346
PM7_Ionization_Energy_ev	13.617
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-9.4815
PM7_Electronigativity_ev	9.4815
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	10.869162404787813
OPENEYE_Name	[amino-[[(4~{R})-4-[[(6~{S},8~{a}~{S})-4-oxo-2-[(3~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium
SMILES	c1ccc2c(c1)CC([NH2+]C2)C(=O)N3CC(=O)N4C(CCC4C3)C(=O)NC(C(=O)c5nccs5)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@@H]1[NH2+]Cc2c(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)/p+2/fC27H36N8O4S/h31-33H,28-29H2/q+2
InChI_3D	1S/C27H35N8O4S/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/h1-2,4-5,10-11,18-21,31-32H,3,6-9,12-15,28-29H2,(H,33,38)/p+1/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/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s7;s8;s10;;s18;;s12s15;s13s18;s19s20;;s24;s24;s11s25;s5d9;d14;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;s29;s30;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;11.3183,-6.1091,0;11.1513,-5.1231,0;1.7371,0,0;1.7414,1.0089,0;9.7141,-5.87,0;5.3926,-2.3204,0;8.728,-6.0356,0;4.4662,.1613,0;7.8045,-3.5563,0;4.0696,-7.461,0;2.6039,-.5053,0;2.6125,1.5125,0;4.7534,-1.5504,0;8.0074,-2.2286,0;7.7376,-1.2585,0;6.0958,-.4357,0;3.4805,-.0073,0;7.1679,-2.785,0;6.7315,-1.215,0;6.5489,-6.5375,0;7.3202,-5.9009,0;5.7777,-7.1741,0;8.0914,-5.2644,0;10.4297,-6.5709,0;3.9039,-6.4748,0;3.4848,1.0014,0;6.3794,-2.1585,0;5.105,-.6081,0;3.2984,-8.0975,0;7.4549,-4.4932,0;5.0065,-7.8106,0;5.0424,-3.2571,0;8.3783,-6.9725,0;4.8131,1.0992,0;8.7907,-3.3906,0;10.1626,-4.9712,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;11.7659,-6.332,0;11.5021,-4.7669,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;4.4296,-1.9314,0;4.3222,-1.2973,0;8.4725,-2.045,0;8.2386,-2.672,0;7.7068,-.7594,0;8.2307,-1.1756,0;5.9277,.0352,0;6.5313,-.19,0;3.6487,-.4782,0;6.8177,-3.1419,0;6.2381,-1.2964,0;6.8672,-6.9231,0;6.2307,-6.1519,0;7.0019,-5.5153,0;7.6385,-6.2866,0;5.4594,-6.7884,0;6.096,-7.5597,0;8.477,-4.9461,0;4.2896,-6.1565,0;3.6585,1.4703,0;2.8299,-7.9227,0;3.3812,-8.5906,0;6.9618,-4.576,0;5.0893,-8.3037,0;3.4355,-6.3,0;3.9768,.9121,0;
Duplicates	CHEMBL108237_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108237_s0_p7.sdf