CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105319 (5518)

Formula C₃₃H₄₀N₂O₅S

MW 576.75

InChIKey GHONSWTUVKSWOK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 5.8382

PSA 133.19

MR 162.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.06343

PM7_Total_Energy_ev -6620.30076

PM7_Electronic_Energy_ev -70373.08379

PM7_Dipole_Debye 7.14183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 570.62

PM7_COSMO_Volue_cubic_ang 717.71

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.69734256097561

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-4-(phenylsulfanylmethyl)pentyl]carbamate

SMILES c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)CSc4ccccc4)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)CSc1ccccc1)O)Cc1ccccc1

InChI 1/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/f/h34-35H

InChI_3D 1S/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,5,6,7,8,3,4,11,12,9,13,14,10,27,21,28,29,17,15,30,18,16,31,32,23,22,19,20,33,35,34,39,38,36,37,40,41/E:(1,2,3)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;s17;;;s19s28s29;s27;s28s31;s24s25s26;s19s22;s20s31;d19;d20;s23;s32;s20s33;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s38;s39;/rC:8.5807,2.3776,0;5.5803,-8.0326,0;;0,-1.0058,0;9.0832,1.513,0;7.5807,2.3805,0;6.0829,-7.1681,0;4.5803,-8.0355,0;.868,.5079,0;.868,-1.5037,0;8.5806,.6424,0;7.078,1.51,0;5.5803,-6.2975,0;4.0777,-7.165,0;1.736,0,0;1.736,-1.0071,0;7.5754,.6366,0;4.5752,-6.2915,0;4.2093,-3.1935,0;7.4413,-2.5955,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;8.3073,-5.0955,0;7.3073,-4.0955,0;9.3073,-4.0956,0;7.0754,-.2295,0;5.5753,-2.8275,0;4.5753,-4.5595,0;5.0753,-3.6935,0;6.5754,-1.0955,0;6.0753,-1.9615,0;8.3073,-4.0955,0;4.2093,-2.1935,0;7.4414,-1.5955,0;3.3432,-3.6934,0;6.5753,-3.0955,0;4.5862,.6675,0;5.2093,-1.4614,0;8.3074,-3.0955,0;4.0752,-5.4255,0;8.8307,2.8106,0;5.8303,-8.4657,0;-.4337,.2487,0;-.4327,-1.2564,0;9.5832,1.5137,0;7.3313,2.8139,0;6.5829,-7.1688,0;4.3309,-8.4689,0;.868,1.0079,0;.8677,-2.0037,0;8.8318,.2102,0;6.578,1.5115,0;5.8316,-5.8652,0;3.5777,-7.1664,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;8.8073,-5.0955,0;7.8073,-5.0955,0;8.3073,-5.5955,0;7.3073,-4.5955,0;7.3073,-3.5955,0;6.8073,-4.0955,0;9.3073,-3.5956,0;9.3073,-4.5956,0;9.8073,-4.0956,0;7.5084,-.4795,0;6.6424,.0206,0;5.1423,-2.5775,0;6.0083,-3.0775,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;6.1424,-.8454,0;6.5084,-2.2115,0;4.6423,-1.9435,0;7.8744,-1.3455,0;4.4822,1.1565,0;5.2094,-.9614,0;

Duplicates CHEMBL105319;CHEMBL108918;CHEMBL137925_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.sdf

Formula	C₃₃H₄₀N₂O₅S
MW	576.75
InChIKey	GHONSWTUVKSWOK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	5.8382
PSA	133.19
MR	162.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.06343
PM7_Total_Energy_ev	-6620.30076
PM7_Electronic_Energy_ev	-70373.08379
PM7_Dipole_Debye	7.14183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	570.62
PM7_COSMO_Volue_cubic_ang	717.71
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.69734256097561
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-4-(phenylsulfanylmethyl)pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)CSc4ccccc4)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)CSc1ccccc1)O)Cc1ccccc1
InChI	1/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/f/h34-35H
InChI_3D	1S/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,5,6,7,8,3,4,11,12,9,13,14,10,27,21,28,29,17,15,30,18,16,31,32,23,22,19,20,33,35,34,39,38,36,37,40,41/E:(1,2,3)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;s17;;;s19s28s29;s27;s28s31;s24s25s26;s19s22;s20s31;d19;d20;s23;s32;s20s33;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s38;s39;/rC:8.5807,2.3776,0;5.5803,-8.0326,0;;0,-1.0058,0;9.0832,1.513,0;7.5807,2.3805,0;6.0829,-7.1681,0;4.5803,-8.0355,0;.868,.5079,0;.868,-1.5037,0;8.5806,.6424,0;7.078,1.51,0;5.5803,-6.2975,0;4.0777,-7.165,0;1.736,0,0;1.736,-1.0071,0;7.5754,.6366,0;4.5752,-6.2915,0;4.2093,-3.1935,0;7.4413,-2.5955,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;8.3073,-5.0955,0;7.3073,-4.0955,0;9.3073,-4.0956,0;7.0754,-.2295,0;5.5753,-2.8275,0;4.5753,-4.5595,0;5.0753,-3.6935,0;6.5754,-1.0955,0;6.0753,-1.9615,0;8.3073,-4.0955,0;4.2093,-2.1935,0;7.4414,-1.5955,0;3.3432,-3.6934,0;6.5753,-3.0955,0;4.5862,.6675,0;5.2093,-1.4614,0;8.3074,-3.0955,0;4.0752,-5.4255,0;8.8307,2.8106,0;5.8303,-8.4657,0;-.4337,.2487,0;-.4327,-1.2564,0;9.5832,1.5137,0;7.3313,2.8139,0;6.5829,-7.1688,0;4.3309,-8.4689,0;.868,1.0079,0;.8677,-2.0037,0;8.8318,.2102,0;6.578,1.5115,0;5.8316,-5.8652,0;3.5777,-7.1664,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;8.8073,-5.0955,0;7.8073,-5.0955,0;8.3073,-5.5955,0;7.3073,-4.5955,0;7.3073,-3.5955,0;6.8073,-4.0955,0;9.3073,-3.5956,0;9.3073,-4.5956,0;9.8073,-4.0956,0;7.5084,-.4795,0;6.6424,.0206,0;5.1423,-2.5775,0;6.0083,-3.0775,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;6.1424,-.8454,0;6.5084,-2.2115,0;4.6423,-1.9435,0;7.8744,-1.3455,0;4.4822,1.1565,0;5.2094,-.9614,0;
Duplicates	CHEMBL105319;CHEMBL108918;CHEMBL137925_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105319.sdf