CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108691_s0_p7 (9310)

Formula C₂₆H₃₄N₇O₄S

MW 540.66

InChIKey LAGUWJUZJRIYRI-FAMLRZHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.04

logP 2.5803

PSA 191.99

MR 151.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.11249

PM7_Total_Energy_ev -6307.95649

PM7_Electronic_Energy_ev -60677.83637

PM7_Dipole_Debye 34.15441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -3.996

PM7_COSMO_Area_square_ang 552.43

PM7_COSMO_Volue_cubic_ang 642.15

PM7_Electron_Affinity_ev 3.996

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -7.358

PM7_Electronigativity_ev 7.358

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 8.051779298036882

OPENEYE_Name [amino-[[(4~{R})-4-[[(6~{S},8~{a}~{S})-4-oxo-2-(3-phenylpropanoyl)-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)CCC(=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)CCc1ccccc1

InChI 1/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H34N7O4S/h30-31H,27-28H2/q+1

InChI_3D 1S/C26H34N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20,30H,4,7-12,15-16,27-28H2,(H,31,37)/t18-,19+,20-/m0/s1

AuxInfo 1/1/N:1,2,3,23,4,5,24,21,17,16,22,25,6,7,18,15,8,20,26,19,13,10,11,12,9,14,28,31,27,33,32,30,29,37,34,35,36,38/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;s8;s13s21;;s23;s23;s11s24;s6d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;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:-.8821,6.5137,0;-.0131,6.0187,0;-1.7481,6.0136,0;-.0102,5.0135,0;-1.7452,5.0084,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8762,4.5033,0;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;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;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;6.9401,-3.0258,0;-.8835,7.0137,0;.4188,6.2706,0;-2.1815,6.263,0;.4243,4.766,0;-2.1782,4.7585,0;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;-.3733,3.5047,0;-1.3733,3.5018,0;-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;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 CHEMBL108691_s0_p7;CHEMBL324413_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.sdf

Formula	C₂₆H₃₄N₇O₄S
MW	540.66
InChIKey	LAGUWJUZJRIYRI-FAMLRZHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.04
logP	2.5803
PSA	191.99
MR	151.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.11249
PM7_Total_Energy_ev	-6307.95649
PM7_Electronic_Energy_ev	-60677.83637
PM7_Dipole_Debye	34.15441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-3.996
PM7_COSMO_Area_square_ang	552.43
PM7_COSMO_Volue_cubic_ang	642.15
PM7_Electron_Affinity_ev	3.996
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-7.358
PM7_Electronigativity_ev	7.358
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	8.051779298036882
OPENEYE_Name	[amino-[[(4~{R})-4-[[(6~{S},8~{a}~{S})-4-oxo-2-(3-phenylpropanoyl)-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)CCC(=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)CCc1ccccc1
InChI	1/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/p+1/fC26H34N7O4S/h30-31H,27-28H2/q+1
InChI_3D	1S/C26H34N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20,30H,4,7-12,15-16,27-28H2,(H,31,37)/t18-,19+,20-/m0/s1
AuxInfo	1/1/N:1,2,3,23,4,5,24,21,17,16,22,25,6,7,18,15,8,20,26,19,13,10,11,12,9,14,28,31,27,33,32,30,29,37,34,35,36,38/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s9;;;;s10;;s16;;s12s16;s17s18;s8;s13s21;;s23;s23;s11s24;s6d9;d14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;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:-.8821,6.5137,0;-.0131,6.0187,0;-1.7481,6.0136,0;-.0102,5.0135,0;-1.7452,5.0084,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8762,4.5033,0;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;-.8733,3.5033,0;-.8704,2.5033,0;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;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;6.9401,-3.0258,0;-.8835,7.0137,0;.4188,6.2706,0;-2.1815,6.263,0;.4243,4.766,0;-2.1782,4.7585,0;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;-.3733,3.5047,0;-1.3733,3.5018,0;-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;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	CHEMBL108691_s0_p7;CHEMBL324413_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108691_s0_p7.sdf