CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103783_s0 (3894)

Formula C₃₈H₅₀N₈O₁₀

MW 778.86

InChIKey ZSWPVCMTPFBNIY-GBHYFIPRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 25

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.09

logP 1.5198

PSA 273.26

MR 214.617

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.97906

PM7_Total_Energy_ev -9788.15158

PM7_Electronic_Energy_ev -118231.41184

PM7_Dipole_Debye 7.35964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 727.33

PM7_COSMO_Volue_cubic_ang 945.62

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.3927804114490163

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R},3~{R},4~{S})-1-benzyl-4-[[(2~{S})-2-[[2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-3-methyl-butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CC3C(=O)NC(=O)N3)O)O)NC(=O)C(C(C)C)NC(=O)CC4C(=O)NC(=O)N4

Canonical_SMILES O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)NC1=O)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)NC1=O

InChI 1/C38H50N8O10/c1-19(2)29(43-27(47)17-25-33(51)45-37(55)41-25)35(53)39-23(15-21-11-7-5-8-12-21)31(49)32(50)24(16-22-13-9-6-10-14-22)40-36(54)30(20(3)4)44-28(48)18-26-34(52)46-38(56)42-26/h5-14,19-20,23-26,29-32,49-50H,15-18H2,1-4H3,(H,39,53)(H,40,54)(H,43,47)(H,44,48)(H2,41,45,51,55)(H2,42,46,52,56)/f/h39-46H

InChI_3D 1S/C38H50N8O10/c1-19(2)29(43-27(47)17-25-33(51)45-37(55)41-25)35(53)39-23(15-21-11-7-5-8-12-21)31(49)32(50)24(16-22-13-9-6-10-14-22)40-36(54)30(20(3)4)44-28(48)18-26-34(52)46-38(56)42-26/h5-14,19-20,23-26,29-32,49-50H,15-18H2,1-4H3,(H,39,53)(H,40,54)(H,43,47)(H,44,48)(H2,41,45,51,55)(H2,42,46,52,56)/t23-,24-,25-,26-,29-,30-,31+,32+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,29,30,33,34,11,12,35,36,21,22,17,18,31,32,37,38,13,14,19,20,15,16,45,46,41,42,43,44,39,40,51,52,55,56,47,48,53,54,49,50/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;;;s11;s12;s17s21;s18s22;s19;s20;s23s24s31;s25s26s32;s27;s28;s35;s36s37;s13s15;s14s16;s15s21;s16s22;s17s31;s18s32;s19s35;s20s36;d13;d14;d15;d16;d17;d18;d19;d20;s37;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s55;s56;/rC:-8.4306,1.0245,0;3.0109,6.1099,0;-7.6237,.4338,0;-8.3284,2.0192,0;2.2039,6.7006,0;2.9086,5.1152,0;-6.7051,.8421,0;-7.4098,2.4275,0;1.2854,6.2923,0;1.9901,4.7069,0;-6.5935,1.841,0;1.1738,5.2934,0;;-6.1051,6.8298,0;1.3131,.9519,0;-7.4182,5.8779,0;-2.1341,.1396,0;-3.2857,6.9948,0;-4.2627,1.2355,0;-1.1571,5.8989,0;-.3065,.9519,0;-5.7986,5.8779,0;-4.3642,-.9983,0;-3.0442,-1.5059,0;-1.0556,8.1327,0;-2.3755,8.6403,0;-4.9944,2.5518,0;-.4254,4.5826,0;-1.2203,.5457,0;-4.1995,6.5887,0;-3.8565,.3217,0;-1.5632,6.8127,0;-3.4504,-.5921,0;-1.9694,7.7265,0;-4.0806,2.958,0;-1.3392,4.1764,0;-3.1668,3.3641,0;-2.253,3.7703,0;1.0014,0,0;-7.1065,6.8298,0;.5007,1.5426,0;-6.6058,5.2872,0;-2.9427,.7279,0;-2.477,6.4065,0;-3.6744,2.0442,0;-1.7453,5.0902,0;-.5889,-.8082,0;-5.5163,7.638,0;2.2646,1.2597,0;-8.3697,5.5701,0;-2.2393,-.8549,0;-3.1805,7.9893,0;-5.2572,1.3407,0;-.1626,5.7937,0;-2.7606,2.4503,0;-2.6591,4.6841,0;-8.8875,.8214,0;3.4678,6.313,0;-7.677,-.0634,0;-8.7331,2.3128,0;2.2572,7.1978,0;3.3134,4.8216,0;-6.3017,.5467,0;-7.3587,2.9249,0;.8819,6.5877,0;1.9389,4.2095,0;-.5571,1.3846,0;-5.548,5.4452,0;-4.5673,-.5414,0;-4.1611,-1.4552,0;-4.8211,-1.2013,0;-2.5873,-1.3028,0;-3.5011,-1.709,0;-2.8411,-1.9628,0;-.8525,7.6758,0;-1.2587,8.5896,0;-.5987,8.3357,0;-1.9186,8.8434,0;-2.8324,8.4372,0;-2.5786,9.0972,0;-4.7913,2.0949,0;-5.1975,3.0087,0;-.6285,5.0395,0;-.2223,4.1257,0;-1.4234,1.0026,0;-1.0172,.0888,0;-3.9964,6.1318,0;-4.4025,7.0456,0;-4.3135,.1186,0;-1.1063,7.0158,0;-2.9935,-.389,0;-2.4263,7.5234,0;-4.2837,3.4149,0;-1.1361,3.7195,0;-3.3699,3.821,0;-2.0499,3.3134,0;1.2948,-.4048,0;-7.3999,7.2346,0;.4999,2.0426,0;-6.6051,4.7872,0;-2.8902,1.2251,0;-2.5296,5.9093,0;-3.1772,1.9916,0;-2.2426,5.1428,0;-2.2634,2.3977,0;-3.1564,4.7367,0;

Duplicates CHEMBL103783_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.sdf

Formula	C₃₈H₅₀N₈O₁₀
MW	778.86
InChIKey	ZSWPVCMTPFBNIY-GBHYFIPRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	25
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.09
logP	1.5198
PSA	273.26
MR	214.617
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.97906
PM7_Total_Energy_ev	-9788.15158
PM7_Electronic_Energy_ev	-118231.41184
PM7_Dipole_Debye	7.35964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	727.33
PM7_COSMO_Volue_cubic_ang	945.62
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.3927804114490163
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R},3~{R},4~{S})-1-benzyl-4-[[(2~{S})-2-[[2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-[[2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-3-methyl-butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CC3C(=O)NC(=O)N3)O)O)NC(=O)C(C(C)C)NC(=O)CC4C(=O)NC(=O)N4
Canonical_SMILES	O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)NC1=O)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)NC1=O
InChI	1/C38H50N8O10/c1-19(2)29(43-27(47)17-25-33(51)45-37(55)41-25)35(53)39-23(15-21-11-7-5-8-12-21)31(49)32(50)24(16-22-13-9-6-10-14-22)40-36(54)30(20(3)4)44-28(48)18-26-34(52)46-38(56)42-26/h5-14,19-20,23-26,29-32,49-50H,15-18H2,1-4H3,(H,39,53)(H,40,54)(H,43,47)(H,44,48)(H2,41,45,51,55)(H2,42,46,52,56)/f/h39-46H
InChI_3D	1S/C38H50N8O10/c1-19(2)29(43-27(47)17-25-33(51)45-37(55)41-25)35(53)39-23(15-21-11-7-5-8-12-21)31(49)32(50)24(16-22-13-9-6-10-14-22)40-36(54)30(20(3)4)44-28(48)18-26-34(52)46-38(56)42-26/h5-14,19-20,23-26,29-32,49-50H,15-18H2,1-4H3,(H,39,53)(H,40,54)(H,43,47)(H,44,48)(H2,41,45,51,55)(H2,42,46,52,56)/t23-,24-,25-,26-,29-,30-,31+,32+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,29,30,33,34,11,12,35,36,21,22,17,18,31,32,37,38,13,14,19,20,15,16,45,46,41,42,43,44,39,40,51,52,55,56,47,48,53,54,49,50/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s13;s14;;;;;s11;s12;s17s21;s18s22;s19;s20;s23s24s31;s25s26s32;s27;s28;s35;s36s37;s13s15;s14s16;s15s21;s16s22;s17s31;s18s32;s19s35;s20s36;d13;d14;d15;d16;d17;d18;d19;d20;s37;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s55;s56;/rC:-8.4306,1.0245,0;3.0109,6.1099,0;-7.6237,.4338,0;-8.3284,2.0192,0;2.2039,6.7006,0;2.9086,5.1152,0;-6.7051,.8421,0;-7.4098,2.4275,0;1.2854,6.2923,0;1.9901,4.7069,0;-6.5935,1.841,0;1.1738,5.2934,0;;-6.1051,6.8298,0;1.3131,.9519,0;-7.4182,5.8779,0;-2.1341,.1396,0;-3.2857,6.9948,0;-4.2627,1.2355,0;-1.1571,5.8989,0;-.3065,.9519,0;-5.7986,5.8779,0;-4.3642,-.9983,0;-3.0442,-1.5059,0;-1.0556,8.1327,0;-2.3755,8.6403,0;-4.9944,2.5518,0;-.4254,4.5826,0;-1.2203,.5457,0;-4.1995,6.5887,0;-3.8565,.3217,0;-1.5632,6.8127,0;-3.4504,-.5921,0;-1.9694,7.7265,0;-4.0806,2.958,0;-1.3392,4.1764,0;-3.1668,3.3641,0;-2.253,3.7703,0;1.0014,0,0;-7.1065,6.8298,0;.5007,1.5426,0;-6.6058,5.2872,0;-2.9427,.7279,0;-2.477,6.4065,0;-3.6744,2.0442,0;-1.7453,5.0902,0;-.5889,-.8082,0;-5.5163,7.638,0;2.2646,1.2597,0;-8.3697,5.5701,0;-2.2393,-.8549,0;-3.1805,7.9893,0;-5.2572,1.3407,0;-.1626,5.7937,0;-2.7606,2.4503,0;-2.6591,4.6841,0;-8.8875,.8214,0;3.4678,6.313,0;-7.677,-.0634,0;-8.7331,2.3128,0;2.2572,7.1978,0;3.3134,4.8216,0;-6.3017,.5467,0;-7.3587,2.9249,0;.8819,6.5877,0;1.9389,4.2095,0;-.5571,1.3846,0;-5.548,5.4452,0;-4.5673,-.5414,0;-4.1611,-1.4552,0;-4.8211,-1.2013,0;-2.5873,-1.3028,0;-3.5011,-1.709,0;-2.8411,-1.9628,0;-.8525,7.6758,0;-1.2587,8.5896,0;-.5987,8.3357,0;-1.9186,8.8434,0;-2.8324,8.4372,0;-2.5786,9.0972,0;-4.7913,2.0949,0;-5.1975,3.0087,0;-.6285,5.0395,0;-.2223,4.1257,0;-1.4234,1.0026,0;-1.0172,.0888,0;-3.9964,6.1318,0;-4.4025,7.0456,0;-4.3135,.1186,0;-1.1063,7.0158,0;-2.9935,-.389,0;-2.4263,7.5234,0;-4.2837,3.4149,0;-1.1361,3.7195,0;-3.3699,3.821,0;-2.0499,3.3134,0;1.2948,-.4048,0;-7.3999,7.2346,0;.4999,2.0426,0;-6.6051,4.7872,0;-2.8902,1.2251,0;-2.5296,5.9093,0;-3.1772,1.9916,0;-2.2426,5.1428,0;-2.2634,2.3977,0;-3.1564,4.7367,0;
Duplicates	CHEMBL103783_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103783_s0.sdf