CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109456_s0_p7 (10154)

Formula C₂₆H₃₄N₇O₅S

MW 556.66

InChIKey XDGJULCHQKKSJH-GSUFJSCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.44

logP 2.4166

PSA 201.22

MR 153.285

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.97707

PM7_Total_Energy_ev -6603.78792

PM7_Electronic_Energy_ev -68995.37723

PM7_Dipole_Debye 3.09813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.411

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 498.34

PM7_COSMO_Volue_cubic_ang 656.02

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 11.411

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -7.446

PM7_Electronigativity_ev 7.446

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 6.991540479192938

OPENEYE_Name [amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-4-oxo-2-(3-phenoxypropanoyl)-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 c1ccc(cc1)OCCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)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)CCOc1ccccc1

InChI 1/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H34N7O5S/h30-31H,27-28H2/q+1

InChI_3D 1S/C26H34N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20,30H,4,7-11,13,15-16,27-28H2,(H,31,37)/t17-,19+,20+/m0/s1

AuxInfo 1/1/N:1,2,3,22,4,5,23,17,16,21,24,6,25,7,18,15,20,8,26,19,13,10,11,12,9,14,28,31,27,33,32,30,29,37,34,35,36,38,39/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;s13;;s22;s22;s21;s11s23;s6d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s24;d10;d11;d12;d13;s8s25;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:1.7265,6.016,0;1.7323,5.016,0;.8604,6.5161,0;.8632,4.5109,0;-.0086,6.0109,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.0116,5.0058,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;-.8733,3.5033,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;-.8762,4.5033,0;6.9401,-3.0258,0;2.1588,6.2673,0;2.1664,4.7679,0;.8597,7.0161,0;.8662,4.0109,0;-.4416,6.2609,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.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;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;-1.3733,3.5018,0;-.3733,3.5047,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;

Duplicates CHEMBL109456_s0_p7;CHEMBL258108_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.sdf

Formula	C₂₆H₃₄N₇O₅S
MW	556.66
InChIKey	XDGJULCHQKKSJH-GSUFJSCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.44
logP	2.4166
PSA	201.22
MR	153.285
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.97707
PM7_Total_Energy_ev	-6603.78792
PM7_Electronic_Energy_ev	-68995.37723
PM7_Dipole_Debye	3.09813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.411
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	498.34
PM7_COSMO_Volue_cubic_ang	656.02
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	11.411
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-7.446
PM7_Electronigativity_ev	7.446
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	6.991540479192938
OPENEYE_Name	[amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-4-oxo-2-(3-phenoxypropanoyl)-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	c1ccc(cc1)OCCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)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)CCOc1ccccc1
InChI	1/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H34N7O5S/h30-31H,27-28H2/q+1
InChI_3D	1S/C26H34N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20,30H,4,7-11,13,15-16,27-28H2,(H,31,37)/t17-,19+,20+/m0/s1
AuxInfo	1/1/N:1,2,3,22,4,5,23,17,16,21,24,6,25,7,18,15,20,8,26,19,13,10,11,12,9,14,28,31,27,33,32,30,29,37,34,35,36,38,39/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;s13;;s22;s22;s21;s11s23;s6d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s24;d10;d11;d12;d13;s8s25;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;s28;/rC:1.7265,6.016,0;1.7323,5.016,0;.8604,6.5161,0;.8632,4.5109,0;-.0086,6.0109,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.0116,5.0058,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;-.8733,3.5033,0;5.9414,-1.1877,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;-.8762,4.5033,0;6.9401,-3.0258,0;2.1588,6.2673,0;2.1664,4.7679,0;.8597,7.0161,0;.8662,4.0109,0;-.4416,6.2609,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.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;-1.3704,2.5018,0;-.3704,2.5047,0;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;-1.3733,3.5018,0;-.3733,3.5047,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;
Duplicates	CHEMBL109456_s0_p7;CHEMBL258108_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109456_s0_p7.sdf