CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107638_s0_p0_t0 (8163)

Formula C₂₈H₄₁N₃O₄S₂

MW 547.77

InChIKey LRMVHBKSTFKTLA-PJEVZYKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 79

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 5.81

logP 6.7239

PSA 144.04

MR 156.945

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.40657

PM7_Total_Energy_ev -6086.79905

PM7_Electronic_Energy_ev -64088.17176

PM7_Dipole_Debye 4.22635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 514.07

PM7_COSMO_Volue_cubic_ang 702.03

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.184259732512872

OPENEYE_Name [(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[(~{Z})-[[[4-(methanesulfonamido)phenyl]methylamino]-sulfanyl-methylene]amino]propyl] 2,2-dimethylpropanoate

SMILES c1cc(ccc1CC(CN=C(NCc2ccc(cc2)NS(=O)(=O)C)S)COC(=O)C(C)(C)C)C(C)(C)C

Canonical_SMILES S/C(=NC[C@H](Cc1ccc(cc1)C(C)(C)C)COC(=O)C(C)(C)C)/NCc1ccc(cc1)NS(=O)(=O)C

InChI 1/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)/f/h29,36H

InChI_3D 1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)/t22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,1,2,5,6,3,4,7,8,22,23,24,25,9,10,26,11,12,13,14,27,28,31,29,30,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;;;;s9;s10;;;s22s24s25;s11s15s16s17;s13s18s19s20;w14s24;s12;s14s23;d13;;;s13s25;s14;s21s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9975,-.2694,0;5.5,-1.1369,0;4.5001,.6012,0;6.0026,-.2663,0;;4.5,-1.134,0;0,2.0104,0;5.5052,.6071,0;-2.5,-2.866,0;2.5,-2.866,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-3.5,-3.866,0;-3.5,-1.866,0;-4.5,-2.866,0;5.3802,3.8547,0;0,-1,0;4,-2,0;1,-2,0;-1,-2,0;0,-2,0;0,3.0104,0;-3.5,-2.866,0;2,-2,0;6.3802,2.1226,0;3.5,-2.866,0;-2,-3.7321,0;6.7462,3.4887,0;5.0142,2.4887,0;-2,-2,0;2,-3.7321,0;5.8802,2.9887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4975,-.2701,0;5.7494,-1.5703,0;4.2488,1.0334,0;6.5026,-.2678,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-3,-3.866,0;-4,-3.866,0;-3.5,-4.366,0;-4,-1.866,0;-3,-1.866,0;-3.5,-1.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;4.9472,3.6047,0;5.8132,4.1047,0;5.1302,4.2877,0;.5,-1,0;-.5,-1,0;4.433,-2.25,0;3.567,-1.75,0;1,-1.5,0;1,-2.5,0;-1,-2.5,0;-1,-1.5,0;0,-2.5,0;6.8802,2.1226,0;3.75,-3.299,0;1.5,-3.7321,0;

Duplicates CHEMBL107638_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.sdf

Formula	C₂₈H₄₁N₃O₄S₂
MW	547.77
InChIKey	LRMVHBKSTFKTLA-PJEVZYKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	79
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	5.81
logP	6.7239
PSA	144.04
MR	156.945
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.40657
PM7_Total_Energy_ev	-6086.79905
PM7_Electronic_Energy_ev	-64088.17176
PM7_Dipole_Debye	4.22635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	514.07
PM7_COSMO_Volue_cubic_ang	702.03
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.184259732512872
OPENEYE_Name	[(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[(~{Z})-[[[4-(methanesulfonamido)phenyl]methylamino]-sulfanyl-methylene]amino]propyl] 2,2-dimethylpropanoate
SMILES	c1cc(ccc1CC(CN=C(NCc2ccc(cc2)NS(=O)(=O)C)S)COC(=O)C(C)(C)C)C(C)(C)C
Canonical_SMILES	S/C(=NC[C@H](Cc1ccc(cc1)C(C)(C)C)COC(=O)C(C)(C)C)/NCc1ccc(cc1)NS(=O)(=O)C
InChI	1/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)/f/h29,36H
InChI_3D	1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)/t22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,1,2,5,6,3,4,7,8,22,23,24,25,9,10,26,11,12,13,14,27,28,31,29,30,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;;;;s9;s10;;;s22s24s25;s11s15s16s17;s13s18s19s20;w14s24;s12;s14s23;d13;;;s13s25;s14;s21s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9975,-.2694,0;5.5,-1.1369,0;4.5001,.6012,0;6.0026,-.2663,0;;4.5,-1.134,0;0,2.0104,0;5.5052,.6071,0;-2.5,-2.866,0;2.5,-2.866,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-3.5,-3.866,0;-3.5,-1.866,0;-4.5,-2.866,0;5.3802,3.8547,0;0,-1,0;4,-2,0;1,-2,0;-1,-2,0;0,-2,0;0,3.0104,0;-3.5,-2.866,0;2,-2,0;6.3802,2.1226,0;3.5,-2.866,0;-2,-3.7321,0;6.7462,3.4887,0;5.0142,2.4887,0;-2,-2,0;2,-3.7321,0;5.8802,2.9887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4975,-.2701,0;5.7494,-1.5703,0;4.2488,1.0334,0;6.5026,-.2678,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-3,-3.866,0;-4,-3.866,0;-3.5,-4.366,0;-4,-1.866,0;-3,-1.866,0;-3.5,-1.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;4.9472,3.6047,0;5.8132,4.1047,0;5.1302,4.2877,0;.5,-1,0;-.5,-1,0;4.433,-2.25,0;3.567,-1.75,0;1,-1.5,0;1,-2.5,0;-1,-2.5,0;-1,-1.5,0;0,-2.5,0;6.8802,2.1226,0;3.75,-3.299,0;1.5,-3.7321,0;
Duplicates	CHEMBL107638_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107638_s0_p0_t0.sdf