CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192275 (2534644)

Formula C₃₁H₃₅N₁₁O₄S₂

MW 689.81

InChIKey VJLNGMYHVROAKJ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 4.164

PSA 230.68

MR 186.371

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.84932

PM7_Total_Energy_ev -7858.14413

PM7_Electronic_Energy_ev -83596.78529

PM7_Dipole_Debye 14.64584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 610.45

PM7_COSMO_Volue_cubic_ang 800.64

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 6.664

PM7_Global_Hardness_ev 3.332

PM7_Global_Softness_ev 0.30012004801920766

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.833

PM7_Electrophilicity_ev 3.7365096038415366

OPENEYE_Name 3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]propanamide

SMILES c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(c(c6)OC)OC

Canonical_SMILES COc1ccc(cc1OC)Cn1nnc(c1)CCC(=O)Nc1nnc(s1)N1CCC(CC1)Nc1nnc(s1)NC(=O)Cc1ccccc1

InChI 1/C31H35N11O4S2/c1-45-24-10-8-21(16-25(24)46-2)18-42-19-23(35-40-42)9-11-26(43)33-30-38-39-31(48-30)41-14-12-22(13-15-41)32-28-36-37-29(47-28)34-27(44)17-20-6-4-3-5-7-20/h3-8,10,16,19,22H,9,11-15,17-18H2,1-2H3,(H,32,36)(H,33,38,43)(H,34,37,44)/f/h32-34H

InChI_3D 1S/C31H35N11O4S2/c1-45-24-10-8-21(16-25(24)46-2)18-42-19-23(35-40-42)9-11-26(43)33-30-38-39-31(48-30)41-14-12-22(13-15-41)32-28-36-37-29(47-28)34-27(44)17-20-6-4-3-5-7-20/h3-8,10,16,19,22H,9,11-15,17-18H2,1-2H3,(H,32,36)(H,33,38,43)(H,34,37,44)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,30,7,31,21,22,23,24,8,28,29,9,10,11,25,14,12,13,20,19,18,17,16,15,42,40,41,32,36,35,34,33,37,39,38,44,43,45,46,48,47/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9;;;;;;;;;s21;s22;s21s22;;;s10s19;s11;s14;s20s30;s14;d15;d16s33;d17;d18s35;d32;s9s29s37;s15s23s24;s16s20;s17s19;s18s25;d19;d20;s12s26;s13s27;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;s42;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;6.7004,7.6893,0;7.7004,7.6983,0;6.7111,5.9542,0;3.6099,7.6178,0;2.5104,-7.0305,0;6.2032,6.8217,0;8.2083,6.8309,0;7.7162,5.9545,0;2.659,7.3084,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;1.9645,-5.1064,0;.6763,6.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.7004,7.7105,0;9.2215,5.0976,0;2.2374,-6.0684,0;5.2032,6.817,0;1.8489,7.8947,0;1.2626,7.0846,0;2.6622,6.3069,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;3.6149,5.998,0;4.2032,6.8124,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;2.6611,-4.389,0;-.3184,6.3772,0;9.2083,6.84,0;8.2215,5.0915,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;6.4478,8.1208,0;7.9471,8.1332,0;6.4624,5.5204,0;3.7627,8.0939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.2651,7.9565,0;10.1357,7.4644,0;9.9465,8.1457,0;9.2245,4.5976,0;9.2184,5.5976,0;9.7215,5.1007,0;1.7564,-6.2049,0;2.7184,-5.9319,0;5.2055,6.317,0;5.2008,7.317,0;2.1421,8.2997,0;1.4439,8.1878,0;.8576,7.3777,0;1.6677,6.7914,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;

Duplicates CHEMBL5192275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.sdf

Formula	C₃₁H₃₅N₁₁O₄S₂
MW	689.81
InChIKey	VJLNGMYHVROAKJ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	4.164
PSA	230.68
MR	186.371
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.84932
PM7_Total_Energy_ev	-7858.14413
PM7_Electronic_Energy_ev	-83596.78529
PM7_Dipole_Debye	14.64584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	610.45
PM7_COSMO_Volue_cubic_ang	800.64
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	6.664
PM7_Global_Hardness_ev	3.332
PM7_Global_Softness_ev	0.30012004801920766
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.833
PM7_Electrophilicity_ev	3.7365096038415366
OPENEYE_Name	3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILES	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)CCc5cn(nn5)Cc6ccc(c(c6)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)Cn1nnc(c1)CCC(=O)Nc1nnc(s1)N1CCC(CC1)Nc1nnc(s1)NC(=O)Cc1ccccc1
InChI	1/C31H35N11O4S2/c1-45-24-10-8-21(16-25(24)46-2)18-42-19-23(35-40-42)9-11-26(43)33-30-38-39-31(48-30)41-14-12-22(13-15-41)32-28-36-37-29(47-28)34-27(44)17-20-6-4-3-5-7-20/h3-8,10,16,19,22H,9,11-15,17-18H2,1-2H3,(H,32,36)(H,33,38,43)(H,34,37,44)/f/h32-34H
InChI_3D	1S/C31H35N11O4S2/c1-45-24-10-8-21(16-25(24)46-2)18-42-19-23(35-40-42)9-11-26(43)33-30-38-39-31(48-30)41-14-12-22(13-15-41)32-28-36-37-29(47-28)34-27(44)17-20-6-4-3-5-7-20/h3-8,10,16,19,22H,9,11-15,17-18H2,1-2H3,(H,32,36)(H,33,38,43)(H,34,37,44)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,30,7,31,21,22,23,24,8,28,29,9,10,11,25,14,12,13,20,19,18,17,16,15,42,40,41,32,36,35,34,33,37,39,38,44,43,45,46,48,47/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9;;;;;;;;;s21;s22;s21s22;;;s10s19;s11;s14;s20s30;s14;d15;d16s33;d17;d18s35;d32;s9s29s37;s15s23s24;s16s20;s17s19;s18s25;d19;d20;s12s26;s13s27;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;s42;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;6.7004,7.6893,0;7.7004,7.6983,0;6.7111,5.9542,0;3.6099,7.6178,0;2.5104,-7.0305,0;6.2032,6.8217,0;8.2083,6.8309,0;7.7162,5.9545,0;2.659,7.3084,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;1.9645,-5.1064,0;.6763,6.2745,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.7004,7.7105,0;9.2215,5.0976,0;2.2374,-6.0684,0;5.2032,6.817,0;1.8489,7.8947,0;1.2626,7.0846,0;2.6622,6.3069,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;3.6149,5.998,0;4.2032,6.8124,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;2.6611,-4.389,0;-.3184,6.3772,0;9.2083,6.84,0;8.2215,5.0915,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;6.4478,8.1208,0;7.9471,8.1332,0;6.4624,5.5204,0;3.7627,8.0939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.2651,7.9565,0;10.1357,7.4644,0;9.9465,8.1457,0;9.2245,4.5976,0;9.2184,5.5976,0;9.7215,5.1007,0;1.7564,-6.2049,0;2.7184,-5.9319,0;5.2055,6.317,0;5.2008,7.317,0;2.1421,8.2997,0;1.4439,8.1878,0;.8576,7.3777,0;1.6677,6.7914,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5192275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192275.sdf