CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103134_s0_p0 (3233)

Formula C₂₃H₃₉N₃O₆S₂

MW 517.7

InChIKey SIEXHGZWGJLLAC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.51

logP 3.4427

PSA 195

MR 136.581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.56205

PM7_Total_Energy_ev -6035.95473

PM7_Electronic_Energy_ev -59500.37199

PM7_Dipole_Debye 7.61949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 502.43

PM7_COSMO_Volue_cubic_ang 660.1

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.3041593591408

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CCS(=O)(=O)C)OCC(C(C)CC)NCC(CS)N

Canonical_SMILES CC[C@H]([C@H](NC[C@H](CS)N)CO[C@H](C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C)Cc1ccccc1)C

InChI 1/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/t16-,18-,19+,20-,21+/m1/s1

AuxInfo 1/1/N:9,10,11,13,1,2,3,4,5,14,18,12,15,16,17,21,6,22,20,23,19,7,8,24,26,25,27,28,31,29,30,32,33,34/E:(6,7)(8,9)(28,29)(30,31)/F:9,10,11,13,1,2,3,4,5,14,18,12,15,16,17,21,6,22,20,23,19,7,8,24,26,25,27,31,28,29,30,32,33,34/E:(6,7)(8,9)(30,31)/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;;;;;s14;s7s12;s8s14;s10s13;s15s17;s16s21;s22;s7s20;s15s23;d7;d8;;;s8;s16s19;s17;s11s18d29d30;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s31;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;.866,7.5104,0;-6,4.0104,0;-4,5.0104,0;4.866,6.5104,0;0,3.0104,0;-5,4.0104,0;1.866,6.5104,0;-3.866,2.5104,0;-2,4.0104,0;-5.5981,1.5104,0;2.866,6.5104,0;0,4.0104,0;.866,6.5104,0;-4,4.0104,0;-4.7321,2.0104,0;-3,4.0104,0;-4.2321,1.1444,0;.866,5.5104,0;-3,3.0104,0;-.866,5.5104,0;0,8.0104,0;3.866,7.5104,0;3.866,5.5104,0;1.732,8.0104,0;-1,4.0104,0;-6.4641,1.0104,0;3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6,4.5104,0;-6,3.5104,0;-6.5,4.0104,0;-3.5,5.0104,0;-4.5,5.0104,0;-4,5.5104,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-5,3.5104,0;-5,4.5104,0;1.866,7.0104,0;1.866,6.0104,0;-4.116,2.9434,0;-3.616,2.0774,0;-2,3.5104,0;-2,4.5104,0;-5.3481,1.0774,0;-5.8481,1.9434,0;2.866,6.0104,0;2.866,7.0104,0;.5,4.0104,0;.366,6.5104,0;-4,3.5104,0;-4.9821,2.4434,0;-3,4.5104,0;-3.7321,1.1444,0;-4.4821,.7114,0;1.299,5.2604,0;-2.567,2.7604,0;1.732,8.5104,0;-6.4641,.5104,0;

Duplicates CHEMBL103134_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.sdf

Formula	C₂₃H₃₉N₃O₆S₂
MW	517.7
InChIKey	SIEXHGZWGJLLAC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.51
logP	3.4427
PSA	195
MR	136.581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.56205
PM7_Total_Energy_ev	-6035.95473
PM7_Electronic_Energy_ev	-59500.37199
PM7_Dipole_Debye	7.61949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	502.43
PM7_COSMO_Volue_cubic_ang	660.1
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.3041593591408
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CCS(=O)(=O)C)OCC(C(C)CC)NCC(CS)N
Canonical_SMILES	CC[C@H]([C@H](NC[C@H](CS)N)CO[C@H](C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C)Cc1ccccc1)C
InChI	1/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/t16-,18-,19+,20-,21+/m1/s1
AuxInfo	1/1/N:9,10,11,13,1,2,3,4,5,14,18,12,15,16,17,21,6,22,20,23,19,7,8,24,26,25,27,28,31,29,30,32,33,34/E:(6,7)(8,9)(28,29)(30,31)/F:9,10,11,13,1,2,3,4,5,14,18,12,15,16,17,21,6,22,20,23,19,7,8,24,26,25,27,31,28,29,30,32,33,34/E:(6,7)(8,9)(30,31)/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s9;;;;;s14;s7s12;s8s14;s10s13;s15s17;s16s21;s22;s7s20;s15s23;d7;d8;;;s8;s16s19;s17;s11s18d29d30;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s31;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;.866,7.5104,0;-6,4.0104,0;-4,5.0104,0;4.866,6.5104,0;0,3.0104,0;-5,4.0104,0;1.866,6.5104,0;-3.866,2.5104,0;-2,4.0104,0;-5.5981,1.5104,0;2.866,6.5104,0;0,4.0104,0;.866,6.5104,0;-4,4.0104,0;-4.7321,2.0104,0;-3,4.0104,0;-4.2321,1.1444,0;.866,5.5104,0;-3,3.0104,0;-.866,5.5104,0;0,8.0104,0;3.866,7.5104,0;3.866,5.5104,0;1.732,8.0104,0;-1,4.0104,0;-6.4641,1.0104,0;3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6,4.5104,0;-6,3.5104,0;-6.5,4.0104,0;-3.5,5.0104,0;-4.5,5.0104,0;-4,5.5104,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-5,3.5104,0;-5,4.5104,0;1.866,7.0104,0;1.866,6.0104,0;-4.116,2.9434,0;-3.616,2.0774,0;-2,3.5104,0;-2,4.5104,0;-5.3481,1.0774,0;-5.8481,1.9434,0;2.866,6.0104,0;2.866,7.0104,0;.5,4.0104,0;.366,6.5104,0;-4,3.5104,0;-4.9821,2.4434,0;-3,4.5104,0;-3.7321,1.1444,0;-4.4821,.7114,0;1.299,5.2604,0;-2.567,2.7604,0;1.732,8.5104,0;-6.4641,.5104,0;
Duplicates	CHEMBL103134_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p0.sdf