CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103611_p0 (3720)

Formula C₂₅H₃₈N₂O₃S₂

MW 478.71

InChIKey PHFSQKHHIVKMCH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.9891

PSA 145.52

MR 139.5

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.86286

PM7_Total_Energy_ev -5195.67367

PM7_Electronic_Energy_ev -51853.6437

PM7_Dipole_Debye 4.47461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 477.15

PM7_COSMO_Volue_cubic_ang 648.04

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.35840785563947

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{Z},5~{S},6~{E},8~{R})-8-amino-2-benzyl-5-isopropyl-9-sulfanyl-nona-3,6-dienoyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc(cc1)CC(C=CC(C=CC(CS)N)C(C)C)C(=O)NC(C(=O)OC)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)OC)NC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N

InChI 1/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/b11-10-,13-12+/t20-,21+,22+,23-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,7,9,8,10,18,19,17,20,25,6,21,22,23,24,11,12,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;;s18;;s7s8;s9s11s17;s10s20;s12s18;s13s14s21;s23;s11s24;d11;d12;s12s15;s20;s16s19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8944,0;-2.5,2.8944,0;-1,4.7604,0;-3.366,2.3944,0;0,5.7604,0;-.134,7.2604,0;-3.5,4.8944,0;-2.5,5.8944,0;-.134,8.9924,0;4.866,7.2604,0;0,3.7604,0;1.866,7.2604,0;2.866,7.2604,0;-3.366,.3944,0;-2.5,3.8944,0;0,4.7604,0;-3.366,1.3944,0;.866,7.2604,0;-2.5,4.8944,0;-4.366,1.3944,0;.866,6.2604,0;-.866,6.2604,0;-.634,6.3944,0;-.634,8.1264,0;-3.366,-.6056,0;3.866,7.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.4614,0;-2.067,2.6444,0;-1.25,5.1934,0;-3.799,2.6444,0;-3.5,4.3944,0;-3.5,5.3944,0;-4,4.8944,0;-3,5.8944,0;-2,5.8944,0;-2.5,6.3944,0;-.567,9.2424,0;.299,8.7424,0;.116,9.4255,0;4.866,6.7604,0;4.866,7.7604,0;5.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;1.866,7.7604,0;1.866,6.7604,0;2.866,6.7604,0;2.866,7.7604,0;-3.866,.3944,0;-2.866,.3944,0;-3,3.8944,0;.5,4.7604,0;-2.866,1.3944,0;.866,7.7604,0;-2,4.8944,0;-4.616,1.8274,0;-4.616,.9614,0;1.299,6.0104,0;-3.799,-.8556,0;

Duplicates CHEMBL103611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.sdf

Formula	C₂₅H₃₈N₂O₃S₂
MW	478.71
InChIKey	PHFSQKHHIVKMCH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.9891
PSA	145.52
MR	139.5
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.86286
PM7_Total_Energy_ev	-5195.67367
PM7_Electronic_Energy_ev	-51853.6437
PM7_Dipole_Debye	4.47461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	477.15
PM7_COSMO_Volue_cubic_ang	648.04
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.35840785563947
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{Z},5~{S},6~{E},8~{R})-8-amino-2-benzyl-5-isopropyl-9-sulfanyl-nona-3,6-dienoyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)N)C(C)C)C(=O)NC(C(=O)OC)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)OC)NC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N
InChI	1/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/b11-10-,13-12+/t20-,21+,22+,23-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,7,9,8,10,18,19,17,20,25,6,21,22,23,24,11,12,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;;s18;;s7s8;s9s11s17;s10s20;s12s18;s13s14s21;s23;s11s24;d11;d12;s12s15;s20;s16s19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,3.8944,0;-2.5,2.8944,0;-1,4.7604,0;-3.366,2.3944,0;0,5.7604,0;-.134,7.2604,0;-3.5,4.8944,0;-2.5,5.8944,0;-.134,8.9924,0;4.866,7.2604,0;0,3.7604,0;1.866,7.2604,0;2.866,7.2604,0;-3.366,.3944,0;-2.5,3.8944,0;0,4.7604,0;-3.366,1.3944,0;.866,7.2604,0;-2.5,4.8944,0;-4.366,1.3944,0;.866,6.2604,0;-.866,6.2604,0;-.634,6.3944,0;-.634,8.1264,0;-3.366,-.6056,0;3.866,7.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.4614,0;-2.067,2.6444,0;-1.25,5.1934,0;-3.799,2.6444,0;-3.5,4.3944,0;-3.5,5.3944,0;-4,4.8944,0;-3,5.8944,0;-2,5.8944,0;-2.5,6.3944,0;-.567,9.2424,0;.299,8.7424,0;.116,9.4255,0;4.866,6.7604,0;4.866,7.7604,0;5.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;1.866,7.7604,0;1.866,6.7604,0;2.866,6.7604,0;2.866,7.7604,0;-3.866,.3944,0;-2.866,.3944,0;-3,3.8944,0;.5,4.7604,0;-2.866,1.3944,0;.866,7.7604,0;-2,4.8944,0;-4.616,1.8274,0;-4.616,.9614,0;1.299,6.0104,0;-3.799,-.8556,0;
Duplicates	CHEMBL103611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p0.sdf