CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185751 (2527549)

Formula C₂₄H₂₈N₆O₅S

MW 512.58

InChIKey RMUOCUYSMUURGW-MFNJDMHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 2.0669

PSA 180.81

MR 133.249

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.67985

PM7_Total_Energy_ev -6092.82682

PM7_Electronic_Energy_ev -57368.89019

PM7_Dipole_Debye 6.80118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 477.13

PM7_COSMO_Volue_cubic_ang 600.41

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.7884966876557784

OPENEYE_Name 2-[(1~{S},4~{R},5~{S},6~{S})-5,6-dihydroxy-4-[7-[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclohex-2-en-1-yl]oxyacetic acid

SMILES c1ccc(cc1)C2CC2Nc3c4c(nc(n3)SCCC)n(nn4)C5C=CC(C(C5O)O)OCC(=O)O

Canonical_SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)n(nn2)[C@@H]1C=C[C@@H]([C@H]([C@H]1O)O)OCC(=O)O

InChI 1/C24H28N6O5S/c1-2-10-36-24-26-22(25-15-11-14(15)13-6-4-3-5-7-13)19-23(27-24)30(29-28-19)16-8-9-17(21(34)20(16)33)35-12-18(31)32/h3-9,14-17,20-21,33-34H,2,10-12H2,1H3,(H,31,32)(H,25,26,27)/f/h25,31H

InChI_3D 1S/C24H28N6O5S/c1-2-10-36-24-26-22(25-15-11-14(15)13-6-4-3-5-7-13)19-23(27-24)30(29-28-19)16-8-9-17(21(34)20(16)33)35-12-18(31)32/h3-9,14-17,20-21,33-34H,2,10-12H2,1H3,(H,31,32)(H,25,26,27)/t14-,15+,16+,17-,20-,21+/m0/s1

AuxInfo 1/1/N:21,23,1,2,3,4,5,11,12,24,14,22,6,15,18,16,17,13,7,19,20,9,8,10,30,27,26,25,28,29,31,32,33,34,35,36/E:(4,5)(6,7)(31,32)/F:21,23,1,2,3,4,5,11,12,24,14,22,6,15,18,16,17,13,7,19,20,9,8,10,30,27,26,25,28,29,32,31,33,34,35,36/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;d11;;;s6s14;s11;s12;s14s15;s16;s17s19;;s13;s21;s23;s7;s8d10;d9s10;d25;s8s16s28;s9s18;d13;s13;s19;s20;s17s22;s10s24;s1;s2;s3;s4;s5;s11;s12;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s32;s33;s34;/rC:-4.7676,.3918,0;-4.7694,1.3918,0;-3.9035,-.1117,0;-3.8983,1.8934,0;-3.0324,.3899,0;-3.0254,1.3951,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.3335,-4.4902,0;3.1795,-5.0234,0;4.986,-7.4083,0;-.524,2.4417,0;-1.5089,2.2684,0;2.3665,-3.4907,0;4.0675,-4.5524,0;-.866,1.5,0;3.2545,-3.0197,0;4.1095,-3.5481,0;-1.7291,-5.0149,0;4.6799,-6.4564,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;5.9636,-7.6192,0;4.3147,-8.1495,0;4.4217,-1.7157,0;5.8202,-3.9171,0;4.3737,-5.5044,0;-1.7333,-2.0149,0;-5.2008,.1422,0;-5.2025,1.6416,0;-3.9048,-.6117,0;-3.8992,2.3934,0;-2.6004,.1382,0;1.8918,-4.7244,0;3.1608,-5.5231,0;-.524,2.9417,0;-.0316,2.3551,0;-1.6796,2.7384,0;1.8714,-3.5607,0;4.563,-4.4853,0;-1.1877,1.1172,0;2.9463,-2.626,0;4.2964,-3.0844,0;-2.2291,-5.0156,0;-1.2291,-5.0142,0;-1.7284,-5.5149,0;5.1558,-6.3033,0;4.2039,-6.6094,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;.433,1.25,0;4.4678,-8.6255,0;4.2658,-1.2407,0;6.1559,-3.5465,0;

Duplicates CHEMBL5185751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.sdf

Formula	C₂₄H₂₈N₆O₅S
MW	512.58
InChIKey	RMUOCUYSMUURGW-MFNJDMHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	2.0669
PSA	180.81
MR	133.249
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.67985
PM7_Total_Energy_ev	-6092.82682
PM7_Electronic_Energy_ev	-57368.89019
PM7_Dipole_Debye	6.80118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	477.13
PM7_COSMO_Volue_cubic_ang	600.41
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.7884966876557784
OPENEYE_Name	2-[(1~{S},4~{R},5~{S},6~{S})-5,6-dihydroxy-4-[7-[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclohex-2-en-1-yl]oxyacetic acid
SMILES	c1ccc(cc1)C2CC2Nc3c4c(nc(n3)SCCC)n(nn4)C5C=CC(C(C5O)O)OCC(=O)O
Canonical_SMILES	CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)n(nn2)[C@@H]1C=C[C@@H]([C@H]([C@H]1O)O)OCC(=O)O
InChI	1/C24H28N6O5S/c1-2-10-36-24-26-22(25-15-11-14(15)13-6-4-3-5-7-13)19-23(27-24)30(29-28-19)16-8-9-17(21(34)20(16)33)35-12-18(31)32/h3-9,14-17,20-21,33-34H,2,10-12H2,1H3,(H,31,32)(H,25,26,27)/f/h25,31H
InChI_3D	1S/C24H28N6O5S/c1-2-10-36-24-26-22(25-15-11-14(15)13-6-4-3-5-7-13)19-23(27-24)30(29-28-19)16-8-9-17(21(34)20(16)33)35-12-18(31)32/h3-9,14-17,20-21,33-34H,2,10-12H2,1H3,(H,31,32)(H,25,26,27)/t14-,15+,16+,17-,20-,21+/m0/s1
AuxInfo	1/1/N:21,23,1,2,3,4,5,11,12,24,14,22,6,15,18,16,17,13,7,19,20,9,8,10,30,27,26,25,28,29,31,32,33,34,35,36/E:(4,5)(6,7)(31,32)/F:21,23,1,2,3,4,5,11,12,24,14,22,6,15,18,16,17,13,7,19,20,9,8,10,30,27,26,25,28,29,32,31,33,34,35,36/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;d11;;;s6s14;s11;s12;s14s15;s16;s17s19;;s13;s21;s23;s7;s8d10;d9s10;d25;s8s16s28;s9s18;d13;s13;s19;s20;s17s22;s10s24;s1;s2;s3;s4;s5;s11;s12;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s32;s33;s34;/rC:-4.7676,.3918,0;-4.7694,1.3918,0;-3.9035,-.1117,0;-3.8983,1.8934,0;-3.0324,.3899,0;-3.0254,1.3951,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.3335,-4.4902,0;3.1795,-5.0234,0;4.986,-7.4083,0;-.524,2.4417,0;-1.5089,2.2684,0;2.3665,-3.4907,0;4.0675,-4.5524,0;-.866,1.5,0;3.2545,-3.0197,0;4.1095,-3.5481,0;-1.7291,-5.0149,0;4.6799,-6.4564,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;5.9636,-7.6192,0;4.3147,-8.1495,0;4.4217,-1.7157,0;5.8202,-3.9171,0;4.3737,-5.5044,0;-1.7333,-2.0149,0;-5.2008,.1422,0;-5.2025,1.6416,0;-3.9048,-.6117,0;-3.8992,2.3934,0;-2.6004,.1382,0;1.8918,-4.7244,0;3.1608,-5.5231,0;-.524,2.9417,0;-.0316,2.3551,0;-1.6796,2.7384,0;1.8714,-3.5607,0;4.563,-4.4853,0;-1.1877,1.1172,0;2.9463,-2.626,0;4.2964,-3.0844,0;-2.2291,-5.0156,0;-1.2291,-5.0142,0;-1.7284,-5.5149,0;5.1558,-6.3033,0;4.2039,-6.6094,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;.433,1.25,0;4.4678,-8.6255,0;4.2658,-1.2407,0;6.1559,-3.5465,0;
Duplicates	CHEMBL5185751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185751.sdf