CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107616 (8134)

Formula C₂₄H₂₃N₃O₄S

MW 449.52

InChIKey RJHWZPBAYUDHTP-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.773

PSA 126.33

MR 125.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.6154

PM7_Total_Energy_ev -5175.65025

PM7_Electronic_Energy_ev -42563.90427

PM7_Dipole_Debye 6.88628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 456.72

PM7_COSMO_Volue_cubic_ang 522.82

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.001036053070119

OPENEYE_Name 3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(3-phenylphenyl)ethyl]propanamide

SMILES c1ccc(cc1)c2cccc(c2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1cccc(c1)c1ccccc1

InChI 1/C24H23N3O4S/c28-21(18-8-4-7-17(13-18)16-5-2-1-3-6-16)14-25-22(29)9-11-27-20-10-12-32-15-19(20)23(30)26-24(27)31/h1-8,13H,9-12,14-15H2,(H,25,29)(H,26,30,31)/f/h25-26H

InChI_3D 1S/C24H23N3O4S/c28-21(18-8-4-7-17(13-18)16-5-2-1-3-6-16)14-25-22(29)9-11-27-20-10-12-32-15-19(20)23(30)26-24(27)31/h1-8,13H,9-12,14-15H2,(H,25,29)(H,26,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,23,20,24,21,9,22,19,10,11,12,13,14,17,18,15,16,27,25,26,30,31,28,29,32/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;d13;s13;;s12;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s18s22;d15;d16;d17;d18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:-.0183,-11.0155,0;-.8848,-10.5163,0;.8502,-10.5197,0;-.8791,-6.5021,0;-.8828,-9.5111,0;.8522,-9.5145,0;-.8767,-7.5021,0;-.0083,-5.9999,0;.8584,-7.5029,0;-.0143,-9.0051,0;-.0124,-8.0051,0;.8649,-6.4978,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.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;.0002,-3.9973,0;3.4774,1.0034,0;-.0193,-11.5155,0;-1.318,-10.766,0;1.2823,-10.7712,0;-1.3123,-6.2525,0;-1.3161,-9.2615,0;1.2864,-9.2666,0;-1.3098,-7.7519,0;-.0095,-5.4999,0;1.2906,-7.7544,0;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 CHEMBL107616

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.sdf

Formula	C₂₄H₂₃N₃O₄S
MW	449.52
InChIKey	RJHWZPBAYUDHTP-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.773
PSA	126.33
MR	125.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.6154
PM7_Total_Energy_ev	-5175.65025
PM7_Electronic_Energy_ev	-42563.90427
PM7_Dipole_Debye	6.88628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	456.72
PM7_COSMO_Volue_cubic_ang	522.82
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.001036053070119
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(3-phenylphenyl)ethyl]propanamide
SMILES	c1ccc(cc1)c2cccc(c2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1cccc(c1)c1ccccc1
InChI	1/C24H23N3O4S/c28-21(18-8-4-7-17(13-18)16-5-2-1-3-6-16)14-25-22(29)9-11-27-20-10-12-32-15-19(20)23(30)26-24(27)31/h1-8,13H,9-12,14-15H2,(H,25,29)(H,26,30,31)/f/h25-26H
InChI_3D	1S/C24H23N3O4S/c28-21(18-8-4-7-17(13-18)16-5-2-1-3-6-16)14-25-22(29)9-11-27-20-10-12-32-15-19(20)23(30)26-24(27)31/h1-8,13H,9-12,14-15H2,(H,25,29)(H,26,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,23,20,24,21,9,22,19,10,11,12,13,14,17,18,15,16,27,25,26,30,31,28,29,32/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;d13;s13;;s12;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s18s22;d15;d16;d17;d18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:-.0183,-11.0155,0;-.8848,-10.5163,0;.8502,-10.5197,0;-.8791,-6.5021,0;-.8828,-9.5111,0;.8522,-9.5145,0;-.8767,-7.5021,0;-.0083,-5.9999,0;.8584,-7.5029,0;-.0143,-9.0051,0;-.0124,-8.0051,0;.8649,-6.4978,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.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;.0002,-3.9973,0;3.4774,1.0034,0;-.0193,-11.5155,0;-1.318,-10.766,0;1.2823,-10.7712,0;-1.3123,-6.2525,0;-1.3161,-9.2615,0;1.2864,-9.2666,0;-1.3098,-7.7519,0;-.0095,-5.4999,0;1.2906,-7.7544,0;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	CHEMBL107616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107616.sdf