CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09198_s0 (8850)

Formula C₂₄H₂₄N₄O₅S

MW 480.54

InChIKey CHHXEZSCHQVSRE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.0156

PSA 128.18

MR 132.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.70737

PM7_Total_Energy_ev -5668.84357

PM7_Electronic_Energy_ev -46499.14202

PM7_Dipole_Debye 2.62129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 488.3

PM7_COSMO_Volue_cubic_ang 548.13

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.3358031336955083

OPENEYE_Name (5~{S})-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCCN(c3cc(ncn3)Oc4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)Oc1ncnc(c1)N(CCOc1ccc(cc1)C[C@@H]1SC(=O)NC1=O)C

InChI 1/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/f/h27H

InChI_3D 1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,7,8,5,6,23,24,22,9,10,11,13,14,12,19,15,16,17,18,25,26,27,28,29,30,32,33,31,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s7d8;s3d4;d9;s9;;;s17;;;s11s19;;s23;d10s15;s10d16;s17s18;s15s20s23;d17;d18;s12s16;s13s21;s14s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.7324,5.0153,0;.8605,6.5153,0;.8633,4.5102,0;-.0085,6.0102,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.6011,-3.5002,0;;1.7348,1.0051,0;1.7266,6.0153,0;1.7334,-1.9976,0;3.4745,-3.0028,0;-.0116,5.0051,0;0,1.0051,0;.8674,-.4976,0;4.5117,6.484,0;5.7143,7.5721,0;4.1042,7.3972,0;-1.732,1.0001,0;5.2065,-3.0028,0;2.5912,6.5178,0;-.8704,2.5026,0;-.8732,3.5026,0;.8674,1.5126,0;1.7348,0,0;5.5073,6.5921,0;-.8675,1.5026,0;4.0136,5.6168,0;6.627,7.9809,0;.8674,-1.4976,0;4.3405,-3.5028,0;-.8761,4.5026,0;4.8428,8.0716,0;2.1665,4.7672,0;.8598,7.0153,0;.8662,4.0102,0;-.4415,6.2602,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;2.1685,1.2538,0;3.8083,7.8002,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;4.9565,-2.5698,0;5.4565,-3.4358,0;5.6395,-2.7528,0;2.3399,6.9501,0;2.8424,6.0855,0;-.3704,2.504,0;-1.3704,2.5011,0;-1.3732,3.5011,0;-.3732,3.504,0;5.8427,6.2214,0;

Duplicates DB09198_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.sdf

Formula	C₂₄H₂₄N₄O₅S
MW	480.54
InChIKey	CHHXEZSCHQVSRE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.0156
PSA	128.18
MR	132.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.70737
PM7_Total_Energy_ev	-5668.84357
PM7_Electronic_Energy_ev	-46499.14202
PM7_Dipole_Debye	2.62129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	488.3
PM7_COSMO_Volue_cubic_ang	548.13
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.3358031336955083
OPENEYE_Name	(5~{S})-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCCN(c3cc(ncn3)Oc4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)Oc1ncnc(c1)N(CCOc1ccc(cc1)C[C@@H]1SC(=O)NC1=O)C
InChI	1/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/f/h27H
InChI_3D	1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,7,8,5,6,23,24,22,9,10,11,13,14,12,19,15,16,17,18,25,26,27,28,29,30,32,33,31,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s7d8;s3d4;d9;s9;;;s17;;;s11s19;;s23;d10s15;s10d16;s17s18;s15s20s23;d17;d18;s12s16;s13s21;s14s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.7324,5.0153,0;.8605,6.5153,0;.8633,4.5102,0;-.0085,6.0102,0;2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.6011,-3.5002,0;;1.7348,1.0051,0;1.7266,6.0153,0;1.7334,-1.9976,0;3.4745,-3.0028,0;-.0116,5.0051,0;0,1.0051,0;.8674,-.4976,0;4.5117,6.484,0;5.7143,7.5721,0;4.1042,7.3972,0;-1.732,1.0001,0;5.2065,-3.0028,0;2.5912,6.5178,0;-.8704,2.5026,0;-.8732,3.5026,0;.8674,1.5126,0;1.7348,0,0;5.5073,6.5921,0;-.8675,1.5026,0;4.0136,5.6168,0;6.627,7.9809,0;.8674,-1.4976,0;4.3405,-3.5028,0;-.8761,4.5026,0;4.8428,8.0716,0;2.1665,4.7672,0;.8598,7.0153,0;.8662,4.0102,0;-.4415,6.2602,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;2.1685,1.2538,0;3.8083,7.8002,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;4.9565,-2.5698,0;5.4565,-3.4358,0;5.6395,-2.7528,0;2.3399,6.9501,0;2.8424,6.0855,0;-.3704,2.504,0;-1.3704,2.5011,0;-1.3732,3.5011,0;-.3732,3.504,0;5.8427,6.2214,0;
Duplicates	DB09198_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09198_s0.sdf