CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100412 (435)

Formula C₄₀H₅₀N₈O₅S₂

MW 787.01

InChIKey DAQZUWIZCXAIJW-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.14

logP 5.2022

PSA 238.79

MR 214.061

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.18562

PM7_Total_Energy_ev -8909.22031

PM7_Electronic_Energy_ev -122051.99678

PM7_Dipole_Debye 5.97546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 605.84

PM7_COSMO_Volue_cubic_ang 975.01

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.955506699488969

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-hydroxy-4-[[(2~{S})-3-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]butanamide

SMILES c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CSc3ncccn3)O)NC(=O)C(C(C)C)NC(=O)CSc4ncccn4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)CSc1ncccn1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)CSc1ncccn1

InChI 1/C40H50N8O5S2/c1-26(2)35(47-33(50)24-54-39-41-17-11-18-42-39)37(52)45-30(21-28-13-7-5-8-14-28)23-32(49)31(22-29-15-9-6-10-16-29)46-38(53)36(27(3)4)48-34(51)25-55-40-43-19-12-20-44-40/h5-20,26-27,30-32,35-36,49H,21-25H2,1-4H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)/f/h45-48H

InChI_3D 1S/C40H50N8O5S2/c1-26(2)35(47-33(50)24-54-39-41-17-11-18-42-39)37(52)45-30(21-28-13-7-5-8-14-28)23-32(49)31(22-29-15-9-6-10-16-29)46-38(53)36(27(3)4)48-34(51)25-55-40-43-19-12-20-44-40/h5-20,26-27,30-32,35-36,49H,21-25H2,1-4H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)/t30-,31-,32-,35-,36-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16,29,30,33,31,32,36,37,17,18,38,39,40,21,22,34,35,23,24,19,20,41,42,43,44,47,48,45,46,53,49,50,51,52,54,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(41,42)(43,44)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s11;d12;s12;d7s8;d9s10;;;;;;;;;;;s17;s18;s21;s22;;s23;s24;s25s26s34;s27s28s35;s29s33;s30;s33s39;s13d19;d14s19;s15d20;d16s20;s21s34;s22s35;s23s38;s24s39;d21;d22;d23;d24;s40;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s45;s46;s47;s48;s53;/rC:5.9925,9.8693,0;5.9585,-1.9015,0;5.1236,9.3743,0;6.8585,9.3693,0;6.8274,-1.4065,0;5.0924,-1.4015,0;5.1206,8.3691,0;6.8556,8.3641,0;6.8303,-.4013,0;5.0953,-.3963,0;;10.2161,6.9907,0;0,1.0051,0;.8674,-.4976,0;10.2161,5.9856,0;9.3487,7.4883,0;5.9867,7.8589,0;5.9643,.1089,0;1.7348,1.0051,0;8.4813,5.9856,0;2.608,3.5026,0;7.608,3.4881,0;4.4784,4.9972,0;7.4697,1.9885,0;2.4813,6.003,0;3.4842,7.0001,0;9.4668,.9828,0;10.4697,1.9799,0;5.9838,6.8589,0;5.9693,1.8589,0;2.6052,2.5026,0;7.6109,4.4881,0;5.978,4.8589,0;3.4784,5.0001,0;8.4697,1.9856,0;3.4813,6.0001,0;9.4697,1.9828,0;5.9809,5.8589,0;5.9722,2.8589,0;5.9751,3.8589,0;.8674,1.5126,0;1.7348,0,0;9.3487,5.4781,0;8.4813,6.9907,0;3.4755,4.0001,0;8.4726,2.9856,0;4.9809,5.8618,0;6.9722,2.856,0;1.7435,4.0051,0;6.7406,2.9906,0;4.9759,4.1297,0;6.9672,1.124,0;4.9751,3.8618,0;2.6023,1.5026,0;7.6138,5.4881,0;5.9939,10.3693,0;5.957,-2.4015,0;4.6916,9.6261,0;7.2919,9.6186,0;7.2593,-1.6584,0;4.659,-1.6509,0;4.6862,8.1216,0;7.2887,8.1141,0;7.2648,-.1538,0;4.6623,-.1463,0;-.4327,-.2506,0;10.6487,7.2413,0;-.4337,1.2538,0;.8674,-.9976,0;10.6498,5.7369,0;9.3487,7.9883,0;2.4827,6.503,0;2.4799,5.503,0;1.9813,6.0044,0;2.9842,7.0015,0;3.9842,6.9986,0;3.4856,7.5001,0;8.9668,.9842,0;9.9668,.9813,0;9.4654,.4828,0;10.4683,1.4799,0;10.4712,2.4799,0;10.9697,1.9784,0;5.4838,6.8603,0;6.4838,6.8574,0;6.4693,1.8574,0;5.4693,1.8603,0;3.1052,2.5011,0;2.1052,2.504,0;7.1109,4.4896,0;8.1109,4.4867,0;5.478,4.8603,0;6.478,4.8574,0;2.9784,5.0015,0;8.4683,1.4856,0;3.9813,5.9986,0;9.4712,2.4827,0;6.4809,5.8574,0;5.4722,2.8603,0;6.4751,3.8574,0;3.9078,3.7488,0;8.9063,3.2344,0;4.7322,6.2955,0;7.2235,3.2883,0;4.7239,3.4295,0;

Duplicates CHEMBL100412

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.sdf

Formula	C₄₀H₅₀N₈O₅S₂
MW	787.01
InChIKey	DAQZUWIZCXAIJW-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.14
logP	5.2022
PSA	238.79
MR	214.061
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.18562
PM7_Total_Energy_ev	-8909.22031
PM7_Electronic_Energy_ev	-122051.99678
PM7_Dipole_Debye	5.97546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	605.84
PM7_COSMO_Volue_cubic_ang	975.01
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.955506699488969
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-hydroxy-4-[[(2~{S})-3-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]butanamide
SMILES	c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CSc3ncccn3)O)NC(=O)C(C(C)C)NC(=O)CSc4ncccn4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)CSc1ncccn1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)CSc1ncccn1
InChI	1/C40H50N8O5S2/c1-26(2)35(47-33(50)24-54-39-41-17-11-18-42-39)37(52)45-30(21-28-13-7-5-8-14-28)23-32(49)31(22-29-15-9-6-10-16-29)46-38(53)36(27(3)4)48-34(51)25-55-40-43-19-12-20-44-40/h5-20,26-27,30-32,35-36,49H,21-25H2,1-4H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)/f/h45-48H
InChI_3D	1S/C40H50N8O5S2/c1-26(2)35(47-33(50)24-54-39-41-17-11-18-42-39)37(52)45-30(21-28-13-7-5-8-14-28)23-32(49)31(22-29-15-9-6-10-16-29)46-38(53)36(27(3)4)48-34(51)25-55-40-43-19-12-20-44-40/h5-20,26-27,30-32,35-36,49H,21-25H2,1-4H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)/t30-,31-,32-,35-,36-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16,29,30,33,31,32,36,37,17,18,38,39,40,21,22,34,35,23,24,19,20,41,42,43,44,47,48,45,46,53,49,50,51,52,54,55/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(41,42)(43,44)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s11;d12;s12;d7s8;d9s10;;;;;;;;;;;s17;s18;s21;s22;;s23;s24;s25s26s34;s27s28s35;s29s33;s30;s33s39;s13d19;d14s19;s15d20;d16s20;s21s34;s22s35;s23s38;s24s39;d21;d22;d23;d24;s40;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s45;s46;s47;s48;s53;/rC:5.9925,9.8693,0;5.9585,-1.9015,0;5.1236,9.3743,0;6.8585,9.3693,0;6.8274,-1.4065,0;5.0924,-1.4015,0;5.1206,8.3691,0;6.8556,8.3641,0;6.8303,-.4013,0;5.0953,-.3963,0;;10.2161,6.9907,0;0,1.0051,0;.8674,-.4976,0;10.2161,5.9856,0;9.3487,7.4883,0;5.9867,7.8589,0;5.9643,.1089,0;1.7348,1.0051,0;8.4813,5.9856,0;2.608,3.5026,0;7.608,3.4881,0;4.4784,4.9972,0;7.4697,1.9885,0;2.4813,6.003,0;3.4842,7.0001,0;9.4668,.9828,0;10.4697,1.9799,0;5.9838,6.8589,0;5.9693,1.8589,0;2.6052,2.5026,0;7.6109,4.4881,0;5.978,4.8589,0;3.4784,5.0001,0;8.4697,1.9856,0;3.4813,6.0001,0;9.4697,1.9828,0;5.9809,5.8589,0;5.9722,2.8589,0;5.9751,3.8589,0;.8674,1.5126,0;1.7348,0,0;9.3487,5.4781,0;8.4813,6.9907,0;3.4755,4.0001,0;8.4726,2.9856,0;4.9809,5.8618,0;6.9722,2.856,0;1.7435,4.0051,0;6.7406,2.9906,0;4.9759,4.1297,0;6.9672,1.124,0;4.9751,3.8618,0;2.6023,1.5026,0;7.6138,5.4881,0;5.9939,10.3693,0;5.957,-2.4015,0;4.6916,9.6261,0;7.2919,9.6186,0;7.2593,-1.6584,0;4.659,-1.6509,0;4.6862,8.1216,0;7.2887,8.1141,0;7.2648,-.1538,0;4.6623,-.1463,0;-.4327,-.2506,0;10.6487,7.2413,0;-.4337,1.2538,0;.8674,-.9976,0;10.6498,5.7369,0;9.3487,7.9883,0;2.4827,6.503,0;2.4799,5.503,0;1.9813,6.0044,0;2.9842,7.0015,0;3.9842,6.9986,0;3.4856,7.5001,0;8.9668,.9842,0;9.9668,.9813,0;9.4654,.4828,0;10.4683,1.4799,0;10.4712,2.4799,0;10.9697,1.9784,0;5.4838,6.8603,0;6.4838,6.8574,0;6.4693,1.8574,0;5.4693,1.8603,0;3.1052,2.5011,0;2.1052,2.504,0;7.1109,4.4896,0;8.1109,4.4867,0;5.478,4.8603,0;6.478,4.8574,0;2.9784,5.0015,0;8.4683,1.4856,0;3.9813,5.9986,0;9.4712,2.4827,0;6.4809,5.8574,0;5.4722,2.8603,0;6.4751,3.8574,0;3.9078,3.7488,0;8.9063,3.2344,0;4.7322,6.2955,0;7.2235,3.2883,0;4.7239,3.4295,0;
Duplicates	CHEMBL100412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100412.sdf