CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193528 (2536033)

Formula C₂₇H₂₉N₅O₃S

MW 503.62

InChIKey WNPIKLCLJQAUEJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 5.1148

PSA 106.81

MR 143.399

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.00976

PM7_Total_Energy_ev -5699.22574

PM7_Electronic_Energy_ev -50858.01847

PM7_Dipole_Debye 8.80659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.04

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 515.98

PM7_COSMO_Volue_cubic_ang 603.83

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.04

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 2.708246887966805

OPENEYE_Name 2-[[5-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(4-ethoxyphenyl)acetamide

SMILES c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OCC)COc4cccc(c4)N(C)C

Canonical_SMILES CCOc1ccc(cc1)NC(=O)CSc1nnc(n1c1ccccc1)COc1cccc(c1)N(C)C

InChI 1/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)/f/h28H

InChI_3D 1S/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)

AuxInfo 1/1/N:22,23,24,27,1,2,3,4,5,6,7,10,8,9,11,12,13,25,26,15,14,16,17,18,19,21,20,31,28,29,32,30,33,35,34,36/E:(2,3)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d5s6;s8d9;s7d13;s11d12;d10s13;;;;;;;s19;s21;s22;d19;d20s28;s14s19s20;s15s21;s16s23s24;d21;s18s25;s17s27;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-2.7742,-2.4331,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;3.5834,-.4969,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;4.1679,-1.3084,0;-3.0905,5.1705,0;-4.7874,4.8091,0;2.5836,-.6008,0;-3.2999,6.1537,0;-4.9968,5.7923,0;2.7629,-2.3265,0;-1.5903,-.8082,0;-3.8353,4.5032,0;3.7627,-2.2227,0;-4.2541,6.4695,0;2.1683,-1.5161,0;;-1.308,.9518,0;-2.6758,3.2165,0;-2.9767,8.7865,0;3.9442,-3.9452,0;5.3452,-2.9268,0;.5868,-.8097,0;-2.4675,2.2385,0;-3.7196,8.117,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.627,3.5252,0;4.3507,-3.0315,0;-1.9329,3.886,0;1.1736,-1.6195,0;-4.4624,7.4476,0;-2.2592,1.2604,0;-3.0686,-2.8373,0;-3.6796,-1.468,0;-1.578,-2.9992,0;3.788,-.0407,0;-2.7946,-.2513,0;-.6911,-1.7838,0;4.6652,-1.2567,0;-2.6151,5.0155,0;-5.1584,4.4739,0;2.2914,-.1951,0;-2.9275,6.4873,0;-5.4729,5.9452,0;2.5603,-2.7836,0;-2.642,8.415,0;-3.3114,9.1579,0;-2.6052,9.1212,0;3.4874,-3.7419,0;4.401,-4.1484,0;3.7409,-4.402,0;5.2928,-2.4295,0;5.3976,-3.424,0;5.8424,-2.8744,0;.1819,-1.1031,0;.9917,-.5163,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-4.0543,8.4885,0;-3.3848,7.7456,0;-3.9984,3.1905,0;

Duplicates CHEMBL5193528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.sdf

Formula	C₂₇H₂₉N₅O₃S
MW	503.62
InChIKey	WNPIKLCLJQAUEJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	5.1148
PSA	106.81
MR	143.399
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.00976
PM7_Total_Energy_ev	-5699.22574
PM7_Electronic_Energy_ev	-50858.01847
PM7_Dipole_Debye	8.80659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.04
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	515.98
PM7_COSMO_Volue_cubic_ang	603.83
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.04
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	2.708246887966805
OPENEYE_Name	2-[[5-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(4-ethoxyphenyl)acetamide
SMILES	c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OCC)COc4cccc(c4)N(C)C
Canonical_SMILES	CCOc1ccc(cc1)NC(=O)CSc1nnc(n1c1ccccc1)COc1cccc(c1)N(C)C
InChI	1/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)/f/h28H
InChI_3D	1S/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)
AuxInfo	1/1/N:22,23,24,27,1,2,3,4,5,6,7,10,8,9,11,12,13,25,26,15,14,16,17,18,19,21,20,31,28,29,32,30,33,35,34,36/E:(2,3)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d5s6;s8d9;s7d13;s11d12;d10s13;;;;;;;s19;s21;s22;d19;d20s28;s14s19s20;s15s21;s16s23s24;d21;s18s25;s17s27;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-2.7742,-2.4331,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;3.5834,-.4969,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;4.1679,-1.3084,0;-3.0905,5.1705,0;-4.7874,4.8091,0;2.5836,-.6008,0;-3.2999,6.1537,0;-4.9968,5.7923,0;2.7629,-2.3265,0;-1.5903,-.8082,0;-3.8353,4.5032,0;3.7627,-2.2227,0;-4.2541,6.4695,0;2.1683,-1.5161,0;;-1.308,.9518,0;-2.6758,3.2165,0;-2.9767,8.7865,0;3.9442,-3.9452,0;5.3452,-2.9268,0;.5868,-.8097,0;-2.4675,2.2385,0;-3.7196,8.117,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.627,3.5252,0;4.3507,-3.0315,0;-1.9329,3.886,0;1.1736,-1.6195,0;-4.4624,7.4476,0;-2.2592,1.2604,0;-3.0686,-2.8373,0;-3.6796,-1.468,0;-1.578,-2.9992,0;3.788,-.0407,0;-2.7946,-.2513,0;-.6911,-1.7838,0;4.6652,-1.2567,0;-2.6151,5.0155,0;-5.1584,4.4739,0;2.2914,-.1951,0;-2.9275,6.4873,0;-5.4729,5.9452,0;2.5603,-2.7836,0;-2.642,8.415,0;-3.3114,9.1579,0;-2.6052,9.1212,0;3.4874,-3.7419,0;4.401,-4.1484,0;3.7409,-4.402,0;5.2928,-2.4295,0;5.3976,-3.424,0;5.8424,-2.8744,0;.1819,-1.1031,0;.9917,-.5163,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-4.0543,8.4885,0;-3.3848,7.7456,0;-3.9984,3.1905,0;
Duplicates	CHEMBL5193528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193528.sdf