CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108968 (9600)

Formula C₂₅H₂₃N₃O₆S

MW 493.53

InChIKey YOLUAAAQXFDLAC-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.3252

PSA 152.63

MR 131.339

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.35872

PM7_Total_Energy_ev -5888.92042

PM7_Electronic_Energy_ev -47383.51529

PM7_Dipole_Debye 9.16645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 493.33

PM7_COSMO_Volue_cubic_ang 559.14

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.243154092409241

OPENEYE_Name [4-[2-[3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanoylamino]acetyl]phenyl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)OC(=O)c1ccccc1

InChI 1/C25H23N3O6S/c29-21(16-6-8-18(9-7-16)34-24(32)17-4-2-1-3-5-17)14-26-22(30)10-12-28-20-11-13-35-15-19(20)23(31)27-25(28)33/h1-9H,10-15H2,(H,26,30)(H,27,31,33)/f/h26-27H

InChI_3D 1S/C25H23N3O6S/c29-21(16-6-8-18(9-7-16)34-24(32)17-4-2-1-3-5-17)14-26-22(30)10-12-28-20-11-13-35-15-19(20)23(31)27-25(28)33/h1-9H,10-15H2,(H,26,30)(H,27,31,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,24,21,25,22,23,20,10,11,12,13,14,17,19,15,18,16,28,26,27,31,33,29,32,30,34,35/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;s10;s11;;s13;s14;s21;s17;s19;s24;s15s16;s14s16s25;s19s23;d15;d16;d17;d18;d19;s12s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-4.3514,-10.5055,0;-4.3538,-9.5055,0;-3.487,-11.0085,0;-3.483,-9.0033,0;-2.6162,-10.5063,0;.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-2.6098,-9.5012,0;-.8767,-7.5021,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;-1.7435,-9.0016,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;-.8777,-9.5021,0;.0002,-3.9973,0;-1.743,-8.0016,0;3.4774,1.0034,0;-4.7845,-10.7553,0;-4.787,-9.2559,0;-3.488,-11.5085,0;-3.4842,-8.5033,0;-2.1841,-10.7578,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL108968

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.sdf

Formula	C₂₅H₂₃N₃O₆S
MW	493.53
InChIKey	YOLUAAAQXFDLAC-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.3252
PSA	152.63
MR	131.339
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.35872
PM7_Total_Energy_ev	-5888.92042
PM7_Electronic_Energy_ev	-47383.51529
PM7_Dipole_Debye	9.16645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	493.33
PM7_COSMO_Volue_cubic_ang	559.14
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.243154092409241
OPENEYE_Name	[4-[2-[3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanoylamino]acetyl]phenyl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)OC(=O)c1ccccc1
InChI	1/C25H23N3O6S/c29-21(16-6-8-18(9-7-16)34-24(32)17-4-2-1-3-5-17)14-26-22(30)10-12-28-20-11-13-35-15-19(20)23(31)27-25(28)33/h1-9H,10-15H2,(H,26,30)(H,27,31,33)/f/h26-27H
InChI_3D	1S/C25H23N3O6S/c29-21(16-6-8-18(9-7-16)34-24(32)17-4-2-1-3-5-17)14-26-22(30)10-12-28-20-11-13-35-15-19(20)23(31)27-25(28)33/h1-9H,10-15H2,(H,26,30)(H,27,31,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,24,21,25,22,23,20,10,11,12,13,14,17,19,15,18,16,28,26,27,31,33,29,32,30,34,35/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;s10;s11;;s13;s14;s21;s17;s19;s24;s15s16;s14s16s25;s19s23;d15;d16;d17;d18;d19;s12s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-4.3514,-10.5055,0;-4.3538,-9.5055,0;-3.487,-11.0085,0;-3.483,-9.0033,0;-2.6162,-10.5063,0;.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-2.6098,-9.5012,0;-.8767,-7.5021,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;-1.7435,-9.0016,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;-.8777,-9.5021,0;.0002,-3.9973,0;-1.743,-8.0016,0;3.4774,1.0034,0;-4.7845,-10.7553,0;-4.787,-9.2559,0;-3.488,-11.5085,0;-3.4842,-8.5033,0;-2.1841,-10.7578,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL108968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108968.sdf