CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194421 (2537030)

Formula C₂₁H₂₄N₄O₆S

MW 460.5

InChIKey IRMJPYRURUHLJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.1615

PSA 145.25

MR 118.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.35701

PM7_Total_Energy_ev -5592.087

PM7_Electronic_Energy_ev -43732.75041

PM7_Dipole_Debye 1.95452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 478.21

PM7_COSMO_Volue_cubic_ang 517.53

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.7432498158831473

OPENEYE_Name 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methoxy]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

SMILES c1cc(ccc1C(=O)CSc2nnc(n2N)OCc3cc(c(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=O)CSc1nnc(n1N)OCc1cc(OC)c(c(c1)OC)OC

InChI 1/C21H24N4O6S/c1-27-15-7-5-14(6-8-15)16(26)12-32-21-24-23-20(25(21)22)31-11-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-10H,11-12,22H2,1-4H3

InChI_3D 1S/C21H24N4O6S/c1-27-15-7-5-14(6-8-15)16(26)12-32-21-24-23-20(25(21)22)31-11-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-10H,11-12,22H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,6,20,21,8,7,9,15,10,11,12,13,14,25,22,23,24,26,27,28,29,30,31,32/E:(2,3)(5,6)(7,8)(9,10)(17,18)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;s7;;;;;s8;s15;d13;d14s22;s13s14;s24;d15;s9s16;s10s17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;/rC:-4.3679,2.8536,0;-3.8325,4.5039,0;-5.3241,3.1638,0;-4.7886,4.8141,0;3.1606,-1.4145,0;2.9813,.3112,0;-3.627,3.5252,0;2.5761,-.6031,0;-5.5393,4.1456,0;4.1604,-1.3107,0;3.9811,.4151,0;4.5757,-.3953,0;;-1.308,.9518,0;-2.6758,3.2165,0;-7.2333,3.7848,0;4.3343,-3.034,0;3.7971,2.1373,0;6.1572,-1.1017,0;1.5815,-.7064,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-1.9329,3.886,0;-6.4904,4.4543,0;4.7448,-2.1221,0;4.3863,1.3293,0;5.5704,-.292,0;.5868,-.8097,0;-2.2592,1.2604,0;-4.2631,2.3647,0;-3.4606,4.838,0;-5.6945,2.828,0;-4.8913,5.3034,0;2.956,-1.8708,0;2.6873,.7156,0;-6.8986,3.4134,0;-7.568,4.1563,0;-7.6047,3.4501,0;3.8784,-2.8287,0;4.7902,-3.2392,0;4.129,-3.4899,0;3.3931,1.8427,0;4.2011,2.4319,0;3.5025,2.5413,0;5.7523,-1.3951,0;6.5621,-.8083,0;6.4506,-1.5066,0;1.5298,-.2091,0;1.6331,-1.2037,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-1.3876,-1.2653,0;-2.0875,-.7553,0;

Duplicates CHEMBL5194421

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.sdf

Formula	C₂₁H₂₄N₄O₆S
MW	460.5
InChIKey	IRMJPYRURUHLJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.1615
PSA	145.25
MR	118.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.35701
PM7_Total_Energy_ev	-5592.087
PM7_Electronic_Energy_ev	-43732.75041
PM7_Dipole_Debye	1.95452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	478.21
PM7_COSMO_Volue_cubic_ang	517.53
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.7432498158831473
OPENEYE_Name	2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methoxy]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILES	c1cc(ccc1C(=O)CSc2nnc(n2N)OCc3cc(c(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)CSc1nnc(n1N)OCc1cc(OC)c(c(c1)OC)OC
InChI	1/C21H24N4O6S/c1-27-15-7-5-14(6-8-15)16(26)12-32-21-24-23-20(25(21)22)31-11-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-10H,11-12,22H2,1-4H3
InChI_3D	1S/C21H24N4O6S/c1-27-15-7-5-14(6-8-15)16(26)12-32-21-24-23-20(25(21)22)31-11-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-10H,11-12,22H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,6,20,21,8,7,9,15,10,11,12,13,14,25,22,23,24,26,27,28,29,30,31,32/E:(2,3)(5,6)(7,8)(9,10)(17,18)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;s7;;;;;s8;s15;d13;d14s22;s13s14;s24;d15;s9s16;s10s17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;/rC:-4.3679,2.8536,0;-3.8325,4.5039,0;-5.3241,3.1638,0;-4.7886,4.8141,0;3.1606,-1.4145,0;2.9813,.3112,0;-3.627,3.5252,0;2.5761,-.6031,0;-5.5393,4.1456,0;4.1604,-1.3107,0;3.9811,.4151,0;4.5757,-.3953,0;;-1.308,.9518,0;-2.6758,3.2165,0;-7.2333,3.7848,0;4.3343,-3.034,0;3.7971,2.1373,0;6.1572,-1.1017,0;1.5815,-.7064,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-1.9329,3.886,0;-6.4904,4.4543,0;4.7448,-2.1221,0;4.3863,1.3293,0;5.5704,-.292,0;.5868,-.8097,0;-2.2592,1.2604,0;-4.2631,2.3647,0;-3.4606,4.838,0;-5.6945,2.828,0;-4.8913,5.3034,0;2.956,-1.8708,0;2.6873,.7156,0;-6.8986,3.4134,0;-7.568,4.1563,0;-7.6047,3.4501,0;3.8784,-2.8287,0;4.7902,-3.2392,0;4.129,-3.4899,0;3.3931,1.8427,0;4.2011,2.4319,0;3.5025,2.5413,0;5.7523,-1.3951,0;6.5621,-.8083,0;6.4506,-1.5066,0;1.5298,-.2091,0;1.6331,-1.2037,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-1.3876,-1.2653,0;-2.0875,-.7553,0;
Duplicates	CHEMBL5194421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194421.sdf