CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109136_p0 (9793)

Formula C₂₃H₃₁N₃O₆S

MW 477.57

InChIKey CCSYRNNCDKIXBH-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.5809

PSA 157.44

MR 129.94

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.56726

PM7_Total_Energy_ev -5750.03099

PM7_Electronic_Energy_ev -48275.3522

PM7_Dipole_Debye 7.57715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 502.06

PM7_COSMO_Volue_cubic_ang 563.11

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.712691792782305

OPENEYE_Name ~{N}-[4-[[(2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-pentanoyl]amino]phenyl]-3,4,5-trimethoxy-benzamide

SMILES c1cc(ccc1NC(=O)c2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCSCC)N)O

Canonical_SMILES CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)c1cc(OC)c(c(c1)OC)OC)O)N

InChI 1/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/t17-,20+/m1/s1

AuxInfo 1/1/N:15,16,17,18,20,1,2,3,4,19,21,5,6,7,8,9,23,10,11,22,12,13,14,24,25,26,29,27,28,30,31,32,33/E:(2,3)(6,7)(8,9)(12,13)(18,19)(30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;;s15;s19;s14;s19s22;s23;s8s13;s9s14;d13;d14;s22;s10s16;s11s17;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;.866,-2.5,0;;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;-.866,3.5104,0;-3.866,7.5104,0;4.1162,-4.3707,0;-1.7335,-3.9976,0;1.7321,-6.0104,0;-.866,6.5104,0;-2.866,7.5104,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;-1.866,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-3.866,7.0104,0;-3.866,8.0104,0;-4.366,7.5104,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.4822,-3.5653,0;-1.9848,-4.4299,0;-2.1658,-3.7463,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;-.366,6.5104,0;-1.366,6.5104,0;-2.866,8.0104,0;-2.866,7.0104,0;-.866,8.0104,0;-.366,7.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;

Duplicates CHEMBL109136_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.sdf

Formula	C₂₃H₃₁N₃O₆S
MW	477.57
InChIKey	CCSYRNNCDKIXBH-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.5809
PSA	157.44
MR	129.94
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.56726
PM7_Total_Energy_ev	-5750.03099
PM7_Electronic_Energy_ev	-48275.3522
PM7_Dipole_Debye	7.57715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	502.06
PM7_COSMO_Volue_cubic_ang	563.11
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.712691792782305
OPENEYE_Name	~{N}-[4-[[(2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-pentanoyl]amino]phenyl]-3,4,5-trimethoxy-benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCSCC)N)O
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)c1cc(OC)c(c(c1)OC)OC)O)N
InChI	1/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/t17-,20+/m1/s1
AuxInfo	1/1/N:15,16,17,18,20,1,2,3,4,19,21,5,6,7,8,9,23,10,11,22,12,13,14,24,25,26,29,27,28,30,31,32,33/E:(2,3)(6,7)(8,9)(12,13)(18,19)(30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;;s15;s19;s14;s19s22;s23;s8s13;s9s14;d13;d14;s22;s10s16;s11s17;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;.866,-2.5,0;;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;-.866,3.5104,0;-3.866,7.5104,0;4.1162,-4.3707,0;-1.7335,-3.9976,0;1.7321,-6.0104,0;-.866,6.5104,0;-2.866,7.5104,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;-1.866,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-3.866,7.0104,0;-3.866,8.0104,0;-4.366,7.5104,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.4822,-3.5653,0;-1.9848,-4.4299,0;-2.1658,-3.7463,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;-.366,6.5104,0;-1.366,6.5104,0;-2.866,8.0104,0;-2.866,7.0104,0;-.866,8.0104,0;-.366,7.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;
Duplicates	CHEMBL109136_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p0.sdf