CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107861_s0_p0_t0 (8413)

Formula C₃₁H₃₉N₃O₅S₂

MW 597.79

InChIKey JBZKRRIUKPZZGP-KGHCGKJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.96

logP 7.0002

PSA 153.27

MR 169.178

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.74263

PM7_Total_Energy_ev -6722.20421

PM7_Electronic_Energy_ev -71281.74311

PM7_Dipole_Debye 8.6642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 556.14

PM7_COSMO_Volue_cubic_ang 732.9

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.298296983449012

OPENEYE_Name [(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)-3-methoxy-phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(Cc2ccc(cc2)C(C)(C)C)CNC(=NCc3ccc(c(c3)OC)NS(=O)(=O)C)S

Canonical_SMILES COc1cc(C/N=C(/NC[C@H](Cc2ccc(cc2)C(C)(C)C)COC(=O)c2ccccc2)S)ccc1NS(=O)(=O)C

InChI 1/C31H39N3O5S2/c1-31(2,3)26-14-11-22(12-15-26)17-24(21-39-29(35)25-9-7-6-8-10-25)20-33-30(40)32-19-23-13-16-27(28(18-23)38-4)34-41(5,36)37/h6-16,18,24,34H,17,19-21H2,1-5H3,(H2,32,33,40)/f/h33,40H

InChI_3D 1S/C31H39N3O5S2/c1-31(2,3)26-14-11-22(12-15-26)17-24(21-39-29(35)25-9-7-6-8-10-25)20-33-30(40)32-19-23-13-16-27(28(18-23)38-4)34-41(5,36)37/h6-16,18,24,34H,17,19-21H2,1-5H3,(H2,32,33,40)/t24-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,10,8,9,11,26,12,27,28,29,14,16,30,13,15,17,18,19,20,31,32,34,33,35,36,37,38,39,40,41/E:(1,2,3)(7,8)(9,10)(11,12)(14,15)(36,37)/F:m/E:m/CRV:41.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s8d9;s10d12;s11;s12d17;s13;;;;;;;s14;s16;;;s26s28s29;s15s21s22s23;w20s27;s17;s20s28;d19;;;s18s24;s19s29;s20;s25s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,4.6429,0;-3.3635,6.3779,0;-4.3687,4.6429,0;-4.3687,6.3779,0;2.5995,9.5104,0;3.4634,10.0142,0;3.4693,8.0091,0;0,2.0104,0;-2.866,5.5104,0;-4.8764,5.5104,0;2.5981,8.5104,0;4.3347,9.5129,0;4.342,8.5078,0;0,3.0104,0;0,8.0104,0;-6.6264,4.5104,0;-6.6264,6.5104,0;-7.6264,5.5104,0;5.2102,7.009,0;5.8375,12.3945,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-6.6264,5.5104,0;.866,7.5104,0;5.8463,10.3945,0;-.866,7.5104,0;.866,3.5104,0;6.8419,11.3989,0;4.8419,11.3901,0;5.2088,8.009,0;-.866,3.5104,0;0,9.0104,0;5.8419,11.3945,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,4.2103,0;-3.1129,6.8105,0;-4.6174,4.2092,0;-4.6174,6.8116,0;2.1662,9.7598,0;3.4619,10.5142,0;3.4686,7.5091,0;-6.1264,4.5104,0;-7.1264,4.5104,0;-6.6264,4.0104,0;-7.1264,6.5104,0;-6.1264,6.5104,0;-6.6264,7.0104,0;-7.6264,5.0104,0;-7.6264,6.0104,0;-8.1264,5.5104,0;4.7102,7.0083,0;5.7102,7.0097,0;5.211,6.509,0;6.3375,12.3967,0;5.3375,12.3923,0;5.8353,12.8945,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2804,10.1464,0;-1.299,7.7604,0;.433,9.2604,0;

Duplicates CHEMBL107861_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.sdf

Formula	C₃₁H₃₉N₃O₅S₂
MW	597.79
InChIKey	JBZKRRIUKPZZGP-KGHCGKJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.96
logP	7.0002
PSA	153.27
MR	169.178
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.74263
PM7_Total_Energy_ev	-6722.20421
PM7_Electronic_Energy_ev	-71281.74311
PM7_Dipole_Debye	8.6642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	556.14
PM7_COSMO_Volue_cubic_ang	732.9
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.298296983449012
OPENEYE_Name	[(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)-3-methoxy-phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(Cc2ccc(cc2)C(C)(C)C)CNC(=NCc3ccc(c(c3)OC)NS(=O)(=O)C)S
Canonical_SMILES	COc1cc(C/N=C(/NC[C@H](Cc2ccc(cc2)C(C)(C)C)COC(=O)c2ccccc2)S)ccc1NS(=O)(=O)C
InChI	1/C31H39N3O5S2/c1-31(2,3)26-14-11-22(12-15-26)17-24(21-39-29(35)25-9-7-6-8-10-25)20-33-30(40)32-19-23-13-16-27(28(18-23)38-4)34-41(5,36)37/h6-16,18,24,34H,17,19-21H2,1-5H3,(H2,32,33,40)/f/h33,40H
InChI_3D	1S/C31H39N3O5S2/c1-31(2,3)26-14-11-22(12-15-26)17-24(21-39-29(35)25-9-7-6-8-10-25)20-33-30(40)32-19-23-13-16-27(28(18-23)38-4)34-41(5,36)37/h6-16,18,24,34H,17,19-21H2,1-5H3,(H2,32,33,40)/t24-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,10,8,9,11,26,12,27,28,29,14,16,30,13,15,17,18,19,20,31,32,34,33,35,36,37,38,39,40,41/E:(1,2,3)(7,8)(9,10)(11,12)(14,15)(36,37)/F:m/E:m/CRV:41.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s8d9;s10d12;s11;s12d17;s13;;;;;;;s14;s16;;;s26s28s29;s15s21s22s23;w20s27;s17;s20s28;d19;;;s18s24;s19s29;s20;s25s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,4.6429,0;-3.3635,6.3779,0;-4.3687,4.6429,0;-4.3687,6.3779,0;2.5995,9.5104,0;3.4634,10.0142,0;3.4693,8.0091,0;0,2.0104,0;-2.866,5.5104,0;-4.8764,5.5104,0;2.5981,8.5104,0;4.3347,9.5129,0;4.342,8.5078,0;0,3.0104,0;0,8.0104,0;-6.6264,4.5104,0;-6.6264,6.5104,0;-7.6264,5.5104,0;5.2102,7.009,0;5.8375,12.3945,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-6.6264,5.5104,0;.866,7.5104,0;5.8463,10.3945,0;-.866,7.5104,0;.866,3.5104,0;6.8419,11.3989,0;4.8419,11.3901,0;5.2088,8.009,0;-.866,3.5104,0;0,9.0104,0;5.8419,11.3945,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,4.2103,0;-3.1129,6.8105,0;-4.6174,4.2092,0;-4.6174,6.8116,0;2.1662,9.7598,0;3.4619,10.5142,0;3.4686,7.5091,0;-6.1264,4.5104,0;-7.1264,4.5104,0;-6.6264,4.0104,0;-7.1264,6.5104,0;-6.1264,6.5104,0;-6.6264,7.0104,0;-7.6264,5.0104,0;-7.6264,6.0104,0;-8.1264,5.5104,0;4.7102,7.0083,0;5.7102,7.0097,0;5.211,6.509,0;6.3375,12.3967,0;5.3375,12.3923,0;5.8353,12.8945,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2804,10.1464,0;-1.299,7.7604,0;.433,9.2604,0;
Duplicates	CHEMBL107861_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107861_s0_p0_t0.sdf