CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197496_s0 (2540365)

Formula C₂₅H₂₅N₃O₅S

MW 479.55

InChIKey GQZXHRKBLUCVII-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.3026

PSA 121.32

MR 136.315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.76933

PM7_Total_Energy_ev -5618.96371

PM7_Electronic_Energy_ev -54283.96302

PM7_Dipole_Debye 1.61702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 415.48

PM7_COSMO_Volue_cubic_ang 575.53

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.513092835657643

OPENEYE_Name ~{N}-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]benzamide

SMILES c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCN4C(=O)C=CC4=O)OC

Canonical_SMILES COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCN1C(=O)C=CC1=O

InChI 1/C25H25N3O5S/c1-33-20-10-3-2-9-19(20)28-23(31)16-34-25(28)18-8-6-7-17(15-18)24(32)26-13-4-5-14-27-21(29)11-12-22(27)30/h2-3,6-12,15,25H,4-5,13-14,16H2,1H3,(H,26,32)/f/h26H

InChI_3D 1S/C25H25N3O5S/c1-33-20-10-3-2-9-19(20)28-23(31)16-34-25(28)18-8-6-7-17(15-18)24(32)26-13-4-5-14-27-21(29)11-12-22(27)30/h2-3,6-12,15,25H,4-5,13-14,16H2,1H3,(H,26,32)/t25-/m0/s1

AuxInfo 1/1/N:21,1,2,23,22,3,4,5,6,7,13,14,25,24,8,19,9,10,11,12,15,16,17,18,20,28,27,26,29,30,31,32,33,34/E:(11,12)(21,22)(29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;d13;s13;s14;;s9;s17;s10;;;s22;s22;s23;s11s17s20;s15s16s24;s18s25;d15;d16;d17;d18;s12s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-1.735,13.1135,0;-2.5407,13.7059,0;.4922,9.5439,0;.4894,8.5439,0;-.3783,10.0464,0;-1.8393,12.119,0;-3.4601,13.2995,0;-1.2457,8.5438,0;-.3752,8.0413,0;-1.2517,9.5489,0;-2.7588,11.7126,0;-3.5738,12.3009,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7308,10.2182,0;-.3736,7.0413,0;-3.5212,9.2404,0;-2.1178,10.0489,0;-5.2959,12.4866,0;.4977,3.5426,0;.4962,4.5426,0;.4993,2.5426,0;.4947,5.5426,0;-2.8631,10.7181,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.6445,10.6246,0;-1.2389,6.5399,0;-4.4885,11.8966,0;-2.5269,9.1315,0;-1.2776,13.3156,0;-2.4863,14.2029,0;.9256,9.7933,0;.9224,8.2939,0;-.3769,10.5464,0;-1.4352,11.8245,0;-3.8629,13.5957,0;-1.678,8.2925,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.0184,9.1883,0;-3.5223,8.7404,0;-1.8242,10.4536,0;-5.0009,12.8903,0;-5.5909,12.0829,0;-5.6996,12.7816,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9258,6.7933,0;

Duplicates CHEMBL5197496_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.sdf

Formula	C₂₅H₂₅N₃O₅S
MW	479.55
InChIKey	GQZXHRKBLUCVII-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.3026
PSA	121.32
MR	136.315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.76933
PM7_Total_Energy_ev	-5618.96371
PM7_Electronic_Energy_ev	-54283.96302
PM7_Dipole_Debye	1.61702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	415.48
PM7_COSMO_Volue_cubic_ang	575.53
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.513092835657643
OPENEYE_Name	~{N}-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]benzamide
SMILES	c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCN4C(=O)C=CC4=O)OC
Canonical_SMILES	COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCN1C(=O)C=CC1=O
InChI	1/C25H25N3O5S/c1-33-20-10-3-2-9-19(20)28-23(31)16-34-25(28)18-8-6-7-17(15-18)24(32)26-13-4-5-14-27-21(29)11-12-22(27)30/h2-3,6-12,15,25H,4-5,13-14,16H2,1H3,(H,26,32)/f/h26H
InChI_3D	1S/C25H25N3O5S/c1-33-20-10-3-2-9-19(20)28-23(31)16-34-25(28)18-8-6-7-17(15-18)24(32)26-13-4-5-14-27-21(29)11-12-22(27)30/h2-3,6-12,15,25H,4-5,13-14,16H2,1H3,(H,26,32)/t25-/m0/s1
AuxInfo	1/1/N:21,1,2,23,22,3,4,5,6,7,13,14,25,24,8,19,9,10,11,12,15,16,17,18,20,28,27,26,29,30,31,32,33,34/E:(11,12)(21,22)(29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;d13;s13;s14;;s9;s17;s10;;;s22;s22;s23;s11s17s20;s15s16s24;s18s25;d15;d16;d17;d18;s12s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-1.735,13.1135,0;-2.5407,13.7059,0;.4922,9.5439,0;.4894,8.5439,0;-.3783,10.0464,0;-1.8393,12.119,0;-3.4601,13.2995,0;-1.2457,8.5438,0;-.3752,8.0413,0;-1.2517,9.5489,0;-2.7588,11.7126,0;-3.5738,12.3009,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7308,10.2182,0;-.3736,7.0413,0;-3.5212,9.2404,0;-2.1178,10.0489,0;-5.2959,12.4866,0;.4977,3.5426,0;.4962,4.5426,0;.4993,2.5426,0;.4947,5.5426,0;-2.8631,10.7181,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.6445,10.6246,0;-1.2389,6.5399,0;-4.4885,11.8966,0;-2.5269,9.1315,0;-1.2776,13.3156,0;-2.4863,14.2029,0;.9256,9.7933,0;.9224,8.2939,0;-.3769,10.5464,0;-1.4352,11.8245,0;-3.8629,13.5957,0;-1.678,8.2925,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.0184,9.1883,0;-3.5223,8.7404,0;-1.8242,10.4536,0;-5.0009,12.8903,0;-5.5909,12.0829,0;-5.6996,12.7816,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9258,6.7933,0;
Duplicates	CHEMBL5197496_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197496_s0.sdf