CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109379 (10069)

Formula C₃₈H₄₄N₆O₇

MW 696.8

InChIKey KCNWNYRUTNLCMS-UFVHLKAONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.33

logP 5.7756

PSA 190.72

MR 191.067

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.64754

PM7_Total_Energy_ev -8447.84294

PM7_Electronic_Energy_ev -103890.35193

PM7_Dipole_Debye 6.31832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 609.42

PM7_COSMO_Volue_cubic_ang 869.88

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.779252110977081

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-4-amino-1-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-(benzylamino)-2-oxo-ethyl]amino]-1-[(1-formylindol-3-yl)methyl]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NCc2ccccc2)NC(=O)C(Cc3cn(c4c3cccc4)C=O)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C

Canonical_SMILES O=Cn1cc(c2c1cccc2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)N

InChI 1/C38H44N6O7/c1-38(2,3)51-37(50)43-29(18-19-33(39)46)35(48)42-31(21-27-23-44(24-45)32-17-11-10-16-28(27)32)36(49)41-30(20-25-12-6-4-7-13-25)34(47)40-22-26-14-8-5-9-15-26/h4-17,23-24,29-31H,18-22H2,1-3H3,(H2,39,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/f/h40-43H,39H2

InChI_3D 1S/C38H44N6O7/c1-38(2,3)51-37(50)43-29(18-19-33(39)46)35(48)42-31(21-27-23-44(24-45)32-17-11-10-16-28(27)32)36(49)41-30(20-25-12-6-4-7-13-25)34(47)40-22-26-14-8-5-9-15-26/h4-17,23-24,29-31H,18-22H2,1-3H3,(H2,39,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/t29-,30-,31+/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,4,5,6,7,3,8,10,11,12,13,9,14,34,33,30,31,32,15,21,17,18,19,16,37,35,36,20,22,23,25,24,26,38,40,41,42,43,44,39,45,46,47,49,48,50,51/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9;d10s11;d12s13;d15s16;d14s16;;;;;;;;;;s17;s19;s18;s22;s33;s23s30;s24s31;s25s34;s27s28s29;s15s20s21;s22;s23s32;s24s35;s25s36;s26s37;d21;d22;d23;d24;d25;d26;s26s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;/rC:-.5537,-6.099,0;4.1207,-9.1428,0;;.1875,-6.7703,0;-.3485,-5.1202,0;3.3756,-8.4758,0;5.0727,-8.8366,0;0,1.0058,0;.868,-.4978,0;1.1435,-6.4598,0;.6075,-4.8097,0;3.5847,-7.4926,0;5.2817,-7.8534,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.3584,-5.4778,0;4.5388,-7.1764,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;6.9909,-2.2117,0;4.2116,-4.5509,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.782,1.0756,0;6.8114,3.5129,0;6.8853,2.1006,0;5.3991,3.439,0;2.3094,-5.1689,0;3.0028,-1.2636,0;4.7467,-6.1982,0;6.6819,-1.2607,0;6.3729,-.3096,0;3.2605,-4.8599,0;3.3117,-2.2146,0;5.4218,-.6186,0;6.1422,2.7698,0;2.6938,1.3169,0;6.3217,-2.9549,0;4.9547,-5.2201,0;2.9515,-3.9088,0;4.2628,-1.9057,0;5.1129,.3325,0;3.981,2.4759,0;7.969,-2.4197,0;4.4195,-3.5728,0;4.5988,-3.3737,0;3.7277,-.2584,0;6.7602,.8677,0;5.4731,2.0267,0;-1.0292,-6.2535,0;4.0167,-9.6319,0;-.4327,-.2506,0;.0828,-7.2593,0;-.7206,-4.7862,0;2.9003,-8.631,0;5.4438,-9.1717,0;-.4337,1.2545,0;.8677,-.9978,0;1.5141,-6.7954,0;.71,-4.3203,0;3.2121,-7.1591,0;5.7577,-7.7003,0;.868,2.0138,0;3.7858,.5023,0;2.6682,2.6395,0;7.183,3.1783,0;6.4398,3.8475,0;7.146,3.8845,0;7.2199,2.4722,0;6.5508,1.7291,0;7.2569,1.7661,0;5.7337,3.8105,0;5.0645,3.0674,0;5.0276,3.7736,0;2.4639,-5.6444,0;2.155,-4.6933,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.2577,-6.0943,0;5.2358,-6.3022,0;6.2063,-1.4152,0;7.1574,-1.1062,0;6.2184,.1659,0;6.8485,-.1551,0;3.415,-5.3354,0;2.8362,-2.3691,0;5.5763,-1.0941,0;5.8326,-2.8509,0;6.4762,-3.4304,0;5.4302,-5.0656,0;2.4625,-3.8048,0;4.6344,-2.2403,0;4.6238,.4365,0;

Duplicates CHEMBL109379

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.sdf

Formula	C₃₈H₄₄N₆O₇
MW	696.8
InChIKey	KCNWNYRUTNLCMS-UFVHLKAONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.33
logP	5.7756
PSA	190.72
MR	191.067
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.64754
PM7_Total_Energy_ev	-8447.84294
PM7_Electronic_Energy_ev	-103890.35193
PM7_Dipole_Debye	6.31832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	609.42
PM7_COSMO_Volue_cubic_ang	869.88
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.779252110977081
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-4-amino-1-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-(benzylamino)-2-oxo-ethyl]amino]-1-[(1-formylindol-3-yl)methyl]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccccc2)NC(=O)C(Cc3cn(c4c3cccc4)C=O)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C
Canonical_SMILES	O=Cn1cc(c2c1cccc2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)N
InChI	1/C38H44N6O7/c1-38(2,3)51-37(50)43-29(18-19-33(39)46)35(48)42-31(21-27-23-44(24-45)32-17-11-10-16-28(27)32)36(49)41-30(20-25-12-6-4-7-13-25)34(47)40-22-26-14-8-5-9-15-26/h4-17,23-24,29-31H,18-22H2,1-3H3,(H2,39,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/f/h40-43H,39H2
InChI_3D	1S/C38H44N6O7/c1-38(2,3)51-37(50)43-29(18-19-33(39)46)35(48)42-31(21-27-23-44(24-45)32-17-11-10-16-28(27)32)36(49)41-30(20-25-12-6-4-7-13-25)34(47)40-22-26-14-8-5-9-15-26/h4-17,23-24,29-31H,18-22H2,1-3H3,(H2,39,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/t29-,30-,31+/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,4,5,6,7,3,8,10,11,12,13,9,14,34,33,30,31,32,15,21,17,18,19,16,37,35,36,20,22,23,25,24,26,38,40,41,42,43,44,39,45,46,47,49,48,50,51/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9;d10s11;d12s13;d15s16;d14s16;;;;;;;;;;s17;s19;s18;s22;s33;s23s30;s24s31;s25s34;s27s28s29;s15s20s21;s22;s23s32;s24s35;s25s36;s26s37;d21;d22;d23;d24;d25;d26;s26s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s40;s41;s42;s43;s44;/rC:-.5537,-6.099,0;4.1207,-9.1428,0;;.1875,-6.7703,0;-.3485,-5.1202,0;3.3756,-8.4758,0;5.0727,-8.8366,0;0,1.0058,0;.868,-.4978,0;1.1435,-6.4598,0;.6075,-4.8097,0;3.5847,-7.4926,0;5.2817,-7.8534,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.3584,-5.4778,0;4.5388,-7.1764,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;6.9909,-2.2117,0;4.2116,-4.5509,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.782,1.0756,0;6.8114,3.5129,0;6.8853,2.1006,0;5.3991,3.439,0;2.3094,-5.1689,0;3.0028,-1.2636,0;4.7467,-6.1982,0;6.6819,-1.2607,0;6.3729,-.3096,0;3.2605,-4.8599,0;3.3117,-2.2146,0;5.4218,-.6186,0;6.1422,2.7698,0;2.6938,1.3169,0;6.3217,-2.9549,0;4.9547,-5.2201,0;2.9515,-3.9088,0;4.2628,-1.9057,0;5.1129,.3325,0;3.981,2.4759,0;7.969,-2.4197,0;4.4195,-3.5728,0;4.5988,-3.3737,0;3.7277,-.2584,0;6.7602,.8677,0;5.4731,2.0267,0;-1.0292,-6.2535,0;4.0167,-9.6319,0;-.4327,-.2506,0;.0828,-7.2593,0;-.7206,-4.7862,0;2.9003,-8.631,0;5.4438,-9.1717,0;-.4337,1.2545,0;.8677,-.9978,0;1.5141,-6.7954,0;.71,-4.3203,0;3.2121,-7.1591,0;5.7577,-7.7003,0;.868,2.0138,0;3.7858,.5023,0;2.6682,2.6395,0;7.183,3.1783,0;6.4398,3.8475,0;7.146,3.8845,0;7.2199,2.4722,0;6.5508,1.7291,0;7.2569,1.7661,0;5.7337,3.8105,0;5.0645,3.0674,0;5.0276,3.7736,0;2.4639,-5.6444,0;2.155,-4.6933,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.2577,-6.0943,0;5.2358,-6.3022,0;6.2063,-1.4152,0;7.1574,-1.1062,0;6.2184,.1659,0;6.8485,-.1551,0;3.415,-5.3354,0;2.8362,-2.3691,0;5.5763,-1.0941,0;5.8326,-2.8509,0;6.4762,-3.4304,0;5.4302,-5.0656,0;2.4625,-3.8048,0;4.6344,-2.2403,0;4.6238,.4365,0;
Duplicates	CHEMBL109379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109379.sdf