CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104661_s0_p0_t0 (4841)

Formula C₂₇H₃₉N₃O₄S₂

MW 533.74

InChIKey MPBWGJRKSGZDLO-JNJPEOLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 6.4333

PSA 144.04

MR 152.414

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.40815

PM7_Total_Energy_ev -5936.87542

PM7_Electronic_Energy_ev -60318.40262

PM7_Dipole_Debye 7.09149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 512.5

PM7_COSMO_Volue_cubic_ang 683.76

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.3571245957832105

OPENEYE_Name [(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(ethylsulfonylamino)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate

SMILES c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NS(=O)(=O)CC)S)COC(=O)C(C)(C)C)C)C

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)C/N=C(/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)S

InChI 1/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)/f/h29,35H

InChI_3D 1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)/t23-/m1/s1

AuxInfo 1/1/N:17,15,16,18,19,20,25,2,1,3,4,5,6,7,21,22,23,24,10,11,8,9,26,12,13,14,27,28,30,29,31,32,33,34,35,36/E:(4,5,6)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;s10;s11;;;;;s9;s8;;;s17;s21s23s24;s13s18s19s20;w14s22;s12;s14s23;d13;;;s13s24;s14;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s35;/rC:;-.8675,.4975,0;5.0918,-4.8359,0;3.588,-5.7012,0;5.5932,-5.7071,0;4.0894,-6.5724,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;8.5932,-7.4509,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;7.5932,-7.4495,0;2.5981,-.505,0;5.1019,2.0894,0;3.0943,-3.1038,0;5.5932,-7.4466,0;1.5956,-2.2356,0;5.0994,.3574,0;6.5918,-8.448,0;6.5947,-6.448,0;3.6006,1.2256,0;1.5931,-3.9677,0;6.5932,-7.448,0;0,-.5,0;-1.3001,.2469,0;5.3418,-4.4028,0;3.088,-5.6997,0;6.0932,-5.7064,0;3.8375,-7.0043,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;8.594,-6.9509,0;8.5925,-7.9509,0;9.0932,-7.4516,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;7.5925,-7.9495,0;7.594,-6.9495,0;3.0307,-.7556,0;5.3426,-7.8792,0;1.0956,-2.2349,0;1.8424,-4.401,0;

Duplicates CHEMBL104661_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.sdf

Formula	C₂₇H₃₉N₃O₄S₂
MW	533.74
InChIKey	MPBWGJRKSGZDLO-JNJPEOLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	6.4333
PSA	144.04
MR	152.414
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.40815
PM7_Total_Energy_ev	-5936.87542
PM7_Electronic_Energy_ev	-60318.40262
PM7_Dipole_Debye	7.09149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	512.5
PM7_COSMO_Volue_cubic_ang	683.76
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.3571245957832105
OPENEYE_Name	[(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(ethylsulfonylamino)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate
SMILES	c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NS(=O)(=O)CC)S)COC(=O)C(C)(C)C)C)C
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)C/N=C(/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)S
InChI	1/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)/f/h29,35H
InChI_3D	1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)/t23-/m1/s1
AuxInfo	1/1/N:17,15,16,18,19,20,25,2,1,3,4,5,6,7,21,22,23,24,10,11,8,9,26,12,13,14,27,28,30,29,31,32,33,34,35,36/E:(4,5,6)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;s10;s11;;;;;s9;s8;;;s17;s21s23s24;s13s18s19s20;w14s22;s12;s14s23;d13;;;s13s24;s14;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s35;/rC:;-.8675,.4975,0;5.0918,-4.8359,0;3.588,-5.7012,0;5.5932,-5.7071,0;4.0894,-6.5724,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;8.5932,-7.4509,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;7.5932,-7.4495,0;2.5981,-.505,0;5.1019,2.0894,0;3.0943,-3.1038,0;5.5932,-7.4466,0;1.5956,-2.2356,0;5.0994,.3574,0;6.5918,-8.448,0;6.5947,-6.448,0;3.6006,1.2256,0;1.5931,-3.9677,0;6.5932,-7.448,0;0,-.5,0;-1.3001,.2469,0;5.3418,-4.4028,0;3.088,-5.6997,0;6.0932,-5.7064,0;3.8375,-7.0043,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;8.594,-6.9509,0;8.5925,-7.9509,0;9.0932,-7.4516,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;7.5925,-7.9495,0;7.594,-6.9495,0;3.0307,-.7556,0;5.3426,-7.8792,0;1.0956,-2.2349,0;1.8424,-4.401,0;
Duplicates	CHEMBL104661_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104661_s0_p0_t0.sdf