CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109289_s0_p7 (9974)

Formula C₂₅H₃₂N₇O₅S

MW 542.63

InChIKey KWWMUYWJDSLOAW-MBWQLUSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.07

logP 1.6811

PSA 212.22

MR 148.114

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.72902

PM7_Total_Energy_ev -6453.14513

PM7_Electronic_Energy_ev -62448.21501

PM7_Dipole_Debye 21.48954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 525.14

PM7_COSMO_Volue_cubic_ang 631.76

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -7.4265

PM7_Electronigativity_ev 7.4265

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 7.494619139828781

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

SMILES c1ccc(cc1)C(C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)O

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](c1ccccc1)O

InChI 1/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/p+1/fC25H32N7O5S/h29-30H,26-27H2/q+1

InChI_3D 1S/C25H32N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,29,34H,4,7-10,13-14,26-27H2,(H,30,36)/t16-,17+,18-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,21,4,5,22,17,16,23,6,7,18,15,8,20,25,19,10,24,11,12,9,13,14,27,30,26,32,31,29,28,33,37,34,35,36,38/E:(2,3)(5,6)(26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;;s21;s21;s8s13;s11s22;s6d9;d14;s10s19s20;s13s15s18;s14;s12s25;s14s23;d10;d11;d12;d13;s24;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;s25;s27;s30;s30;s31;s32;s37;s27;/rC:-.8791,5.5137,0;-1.7452,5.0136,0;-.0102,5.0187,0;-1.7423,4.0084,0;-.0073,4.0135,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8733,3.5033,0;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;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;-.8704,2.5033,0;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;-1.8704,2.5004,0;6.9401,-3.0258,0;-.8806,6.0137,0;-2.1786,5.263,0;.4217,5.2706,0;-2.1753,3.7585,0;.4272,3.766,0;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;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;-.3704,2.5047,0;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;-2.1191,2.0666,0;6.1915,3.5754,0;

Duplicates CHEMBL109289_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.sdf

Formula	C₂₅H₃₂N₇O₅S
MW	542.63
InChIKey	KWWMUYWJDSLOAW-MBWQLUSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.07
logP	1.6811
PSA	212.22
MR	148.114
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.72902
PM7_Total_Energy_ev	-6453.14513
PM7_Electronic_Energy_ev	-62448.21501
PM7_Dipole_Debye	21.48954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	525.14
PM7_COSMO_Volue_cubic_ang	631.76
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-7.4265
PM7_Electronigativity_ev	7.4265
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	7.494619139828781
OPENEYE_Name	[[[(4~{R})-4-[[(6~{S},8~{a}~{S})-2-[(2~{S})-2-hydroxy-2-phenyl-acetyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]-amino-methylene]ammonium
SMILES	c1ccc(cc1)C(C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)O
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](c1ccccc1)O
InChI	1/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/p+1/fC25H32N7O5S/h29-30H,26-27H2/q+1
InChI_3D	1S/C25H32N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,29,34H,4,7-10,13-14,26-27H2,(H,30,36)/t16-,17+,18-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,21,4,5,22,17,16,23,6,7,18,15,8,20,25,19,10,24,11,12,9,13,14,27,30,26,32,31,29,28,33,37,34,35,36,38/E:(2,3)(5,6)(26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;;s21;s21;s8s13;s11s22;s6d9;d14;s10s19s20;s13s15s18;s14;s12s25;s14s23;d10;d11;d12;d13;s24;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;s25;s27;s30;s30;s31;s32;s37;s27;/rC:-.8791,5.5137,0;-1.7452,5.0136,0;-.0102,5.0187,0;-1.7423,4.0084,0;-.0073,4.0135,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8733,3.5033,0;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;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;-.8704,2.5033,0;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;-1.8704,2.5004,0;6.9401,-3.0258,0;-.8806,6.0137,0;-2.1786,5.263,0;.4217,5.2706,0;-2.1753,3.7585,0;.4272,3.766,0;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;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;-.3704,2.5047,0;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;-2.1191,2.0666,0;6.1915,3.5754,0;
Duplicates	CHEMBL109289_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109289_s0_p7.sdf