CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103134_s0_p7 (3234)

Formula C₂₃H₃₉N₃O₆S₂

MW 517.7

InChIKey SIEXHGZWGJLLAC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 74

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 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.22

logP 2.0256

PSA 199.58

MR 137.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.11603

PM7_Total_Energy_ev -6034.67649

PM7_Electronic_Energy_ev -61341.59676

PM7_Dipole_Debye 25.93658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 485.18

PM7_COSMO_Volue_cubic_ang 639.83

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 6.598

PM7_Global_Hardness_ev 3.299

PM7_Global_Softness_ev 0.30312215822976657

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -0.82475

PM7_Electrophilicity_ev 3.065021066989997

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

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CCS(=O)(=O)C)OCC(C(C)CC)[NH2+]CC(CS)N

Canonical_SMILES CC[C@H]([C@H]([NH2+]C[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/h25-26H

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)/p+1/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:m/E:m/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s26;/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;-4,3.0104,0;4.866,6.5104,0;0,3.0104,0;-5,4.0104,0;1.866,6.5104,0;-3,6.0104,0;-2,4.0104,0;-3,8.0104,0;2.866,6.5104,0;0,4.0104,0;.866,6.5104,0;-4,4.0104,0;-3,7.0104,0;-3,4.0104,0;-2,7.0104,0;.866,5.5104,0;-3,5.0104,0;-.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;-3,9.0104,0;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;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;-3.5,3.0104,0;-4.5,3.0104,0;-4,2.5104,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-5,4.5104,0;-5,3.5104,0;1.866,7.0104,0;1.866,6.0104,0;-3.5,6.0104,0;-2.5,6.0104,0;-2,3.5104,0;-2,4.5104,0;-2.5,8.0104,0;-3.5,8.0104,0;2.866,6.0104,0;2.866,7.0104,0;.5,4.0104,0;.366,6.5104,0;-4,4.5104,0;-3.5,7.0104,0;-3,3.5104,0;-1.75,6.5774,0;-1.75,7.4434,0;1.299,5.2604,0;-3.5,5.0104,0;-2.567,9.2604,0;-2.5,5.0104,0;

Duplicates CHEMBL103134_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.sdf

Formula	C₂₃H₃₉N₃O₆S₂
MW	517.7
InChIKey	SIEXHGZWGJLLAC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	74
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	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.22
logP	2.0256
PSA	199.58
MR	137.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.11603
PM7_Total_Energy_ev	-6034.67649
PM7_Electronic_Energy_ev	-61341.59676
PM7_Dipole_Debye	25.93658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	485.18
PM7_COSMO_Volue_cubic_ang	639.83
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	6.598
PM7_Global_Hardness_ev	3.299
PM7_Global_Softness_ev	0.30312215822976657
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-0.82475
PM7_Electrophilicity_ev	3.065021066989997
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CCS(=O)(=O)C)OCC(C(C)CC)[NH2+]CC(CS)N
Canonical_SMILES	CC[C@H]([C@H]([NH2+]C[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/h25-26H
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)/p+1/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:m/E:m/CRV:34.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s26;/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;-4,3.0104,0;4.866,6.5104,0;0,3.0104,0;-5,4.0104,0;1.866,6.5104,0;-3,6.0104,0;-2,4.0104,0;-3,8.0104,0;2.866,6.5104,0;0,4.0104,0;.866,6.5104,0;-4,4.0104,0;-3,7.0104,0;-3,4.0104,0;-2,7.0104,0;.866,5.5104,0;-3,5.0104,0;-.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;-3,9.0104,0;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;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;-3.5,3.0104,0;-4.5,3.0104,0;-4,2.5104,0;4.866,6.0104,0;4.866,7.0104,0;5.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-5,4.5104,0;-5,3.5104,0;1.866,7.0104,0;1.866,6.0104,0;-3.5,6.0104,0;-2.5,6.0104,0;-2,3.5104,0;-2,4.5104,0;-2.5,8.0104,0;-3.5,8.0104,0;2.866,6.0104,0;2.866,7.0104,0;.5,4.0104,0;.366,6.5104,0;-4,4.5104,0;-3.5,7.0104,0;-3,3.5104,0;-1.75,6.5774,0;-1.75,7.4434,0;1.299,5.2604,0;-3.5,5.0104,0;-2.567,9.2604,0;-2.5,5.0104,0;
Duplicates	CHEMBL103134_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103134_s0_p7.sdf