CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105008_p7 (5212)

Formula C₄₆H₅₇N₆O₆

MW 789.99

InChIKey KWDFBFZCEVNAHE-HIUNRYHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.5

logP 5.7026

PSA 178.26

MR 226.761

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.59088

PM7_Total_Energy_ev -9303.65931

PM7_Electronic_Energy_ev -124822.4932

PM7_Dipole_Debye 8.88911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.486

PM7_LUMO_Energy_ev -2.707

PM7_COSMO_Area_square_ang 721.08

PM7_COSMO_Volue_cubic_ang 1041.18

PM7_Electron_Affinity_ev 2.707

PM7_Ionization_Energy_ev 10.486

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -6.5965

PM7_Electronigativity_ev 6.5965

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 5.593753985088058

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-[2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]CCc3c[nH]c4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]CCc1c[nH]c2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/fC46H57N6O6/h47,49-52H/q+1

InChI_3D 1S/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t38-,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,52,47,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;;;;;;s22;s25;s23;s24;s36;s27;s28;s29;s31s32s40;s33s34s42;s35;s41s45;s20s26;s27s37;s28s40;s29s45;s30s42;s39s41;d27;d28;d29;d30;s46;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s52;/rC:6.0184,-10.5464,0;-3.1882,-6.444,0;12.7117,-9.0143,0;;6.6898,-9.8052,0;5.0397,-10.3413,0;-2.2106,-6.6548,0;-3.4999,-5.4938,0;12.4055,-8.0623,0;12.0446,-9.7593,0;0,1.0058,0;.868,-.4978,0;6.3792,-8.8492,0;4.7291,-9.3853,0;-1.538,-5.9079,0;-2.8273,-4.7469,0;11.4222,-7.8532,0;11.0614,-9.5503,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.3973,-8.6344,0;-1.8429,-4.9501,0;10.7452,-8.5962,0;2.6938,-.3125,0;1.736,1.0058,0;.9755,-3.1145,0;2.9786,-4.4258,0;6.2418,-6.3791,0;8.48,-7.2292,0;.6423,-5.3256,0;1.9024,-5.9677,0;7.835,-4.8101,0;9.095,-5.4522,0;4.8566,-6.97,0;3.0028,-1.2636,0;-.6718,-3.6496,0;9.7671,-8.3882,0;3.3117,-2.2146,0;1.2844,-4.0656,0;3.9297,-4.1168,0;7.1929,-6.0702,0;1.5934,-5.0166,0;8.1439,-5.7612,0;4.5476,-6.0189,0;4.2387,-5.0679,0;2.6938,1.3169,0;-.0027,-2.9065,0;2.2355,-3.7566,0;5.4987,-5.71,0;7.5018,-7.0212,0;3.6207,-3.1657,0;1.6446,-2.3714,0;2.7706,-5.4039,0;6.0338,-7.3573,0;9.1492,-6.4861,0;5.1897,-4.7589,0;8.789,-8.1803,0;6.1729,-11.0219,0;-3.5228,-6.8156,0;13.2007,-9.1182,0;-.4327,-.2506,0;7.1787,-9.9099,0;4.7056,-10.7133,0;-2.0568,-7.1306,0;-3.9891,-5.3906,0;12.7406,-7.6912,0;12.1998,-10.2346,0;-.4337,1.2545,0;.8677,-.9978,0;6.7149,-8.4786,0;4.2397,-9.2827,0;-1.0492,-6.0133,0;-2.9832,-4.2718,0;11.2692,-7.3772,0;10.7279,-9.9228,0;.868,2.0138,0;3.7858,.5023,0;.4878,-4.8501,0;.7968,-5.8011,0;.1668,-5.4801,0;1.4268,-6.1222,0;2.3779,-5.8132,0;2.0569,-6.4432,0;7.3594,-4.9646,0;8.3105,-4.6556,0;7.6805,-4.3346,0;8.9405,-4.9767,0;9.2495,-5.9278,0;9.5706,-5.2977,0;5.3321,-6.8155,0;4.3811,-7.1245,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3003,-3.9842,0;-1.0434,-3.3151,0;9.8711,-7.8992,0;9.6631,-8.8773,0;2.8362,-2.3691,0;3.7873,-2.0602,0;.8089,-4.22,0;4.4052,-3.9623,0;7.0384,-5.5946,0;2.0689,-4.8621,0;8.2984,-6.2367,0;4.0721,-6.1734,0;3.7631,-5.2223,0;2.8483,1.7924,0;-.1572,-2.431,0;2.3395,-3.2675,0;5.6027,-5.2209,0;7.1673,-7.3928,0;4.0962,-3.0112,0;5.2937,-4.2698,0;3.1452,-3.3202,0;

Duplicates CHEMBL105008_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.sdf

Formula	C₄₆H₅₇N₆O₆
MW	789.99
InChIKey	KWDFBFZCEVNAHE-HIUNRYHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.5
logP	5.7026
PSA	178.26
MR	226.761
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.59088
PM7_Total_Energy_ev	-9303.65931
PM7_Electronic_Energy_ev	-124822.4932
PM7_Dipole_Debye	8.88911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.486
PM7_LUMO_Energy_ev	-2.707
PM7_COSMO_Area_square_ang	721.08
PM7_COSMO_Volue_cubic_ang	1041.18
PM7_Electron_Affinity_ev	2.707
PM7_Ionization_Energy_ev	10.486
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-6.5965
PM7_Electronigativity_ev	6.5965
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	5.593753985088058
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]CCc3c[nH]c4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]CCc1c[nH]c2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/fC46H57N6O6/h47,49-52H/q+1
InChI_3D	1S/C46H56N6O6/c1-30(2)39(43(54)49-27-33-18-10-6-11-19-33)51-45(56)41(47-25-24-35-28-48-37-23-15-14-22-36(35)37)42(53)38(26-32-16-8-5-9-17-32)50-44(55)40(31(3)4)52-46(57)58-29-34-20-12-7-13-21-34/h5-23,28,30-31,38-42,47-48,53H,24-27,29H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t38-,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,52,47,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;;;;;;s22;s25;s23;s24;s36;s27;s28;s29;s31s32s40;s33s34s42;s35;s41s45;s20s26;s27s37;s28s40;s29s45;s30s42;s39s41;d27;d28;d29;d30;s46;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s52;/rC:6.0184,-10.5464,0;-3.1882,-6.444,0;12.7117,-9.0143,0;;6.6898,-9.8052,0;5.0397,-10.3413,0;-2.2106,-6.6548,0;-3.4999,-5.4938,0;12.4055,-8.0623,0;12.0446,-9.7593,0;0,1.0058,0;.868,-.4978,0;6.3792,-8.8492,0;4.7291,-9.3853,0;-1.538,-5.9079,0;-2.8273,-4.7469,0;11.4222,-7.8532,0;11.0614,-9.5503,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.3973,-8.6344,0;-1.8429,-4.9501,0;10.7452,-8.5962,0;2.6938,-.3125,0;1.736,1.0058,0;.9755,-3.1145,0;2.9786,-4.4258,0;6.2418,-6.3791,0;8.48,-7.2292,0;.6423,-5.3256,0;1.9024,-5.9677,0;7.835,-4.8101,0;9.095,-5.4522,0;4.8566,-6.97,0;3.0028,-1.2636,0;-.6718,-3.6496,0;9.7671,-8.3882,0;3.3117,-2.2146,0;1.2844,-4.0656,0;3.9297,-4.1168,0;7.1929,-6.0702,0;1.5934,-5.0166,0;8.1439,-5.7612,0;4.5476,-6.0189,0;4.2387,-5.0679,0;2.6938,1.3169,0;-.0027,-2.9065,0;2.2355,-3.7566,0;5.4987,-5.71,0;7.5018,-7.0212,0;3.6207,-3.1657,0;1.6446,-2.3714,0;2.7706,-5.4039,0;6.0338,-7.3573,0;9.1492,-6.4861,0;5.1897,-4.7589,0;8.789,-8.1803,0;6.1729,-11.0219,0;-3.5228,-6.8156,0;13.2007,-9.1182,0;-.4327,-.2506,0;7.1787,-9.9099,0;4.7056,-10.7133,0;-2.0568,-7.1306,0;-3.9891,-5.3906,0;12.7406,-7.6912,0;12.1998,-10.2346,0;-.4337,1.2545,0;.8677,-.9978,0;6.7149,-8.4786,0;4.2397,-9.2827,0;-1.0492,-6.0133,0;-2.9832,-4.2718,0;11.2692,-7.3772,0;10.7279,-9.9228,0;.868,2.0138,0;3.7858,.5023,0;.4878,-4.8501,0;.7968,-5.8011,0;.1668,-5.4801,0;1.4268,-6.1222,0;2.3779,-5.8132,0;2.0569,-6.4432,0;7.3594,-4.9646,0;8.3105,-4.6556,0;7.6805,-4.3346,0;8.9405,-4.9767,0;9.2495,-5.9278,0;9.5706,-5.2977,0;5.3321,-6.8155,0;4.3811,-7.1245,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3003,-3.9842,0;-1.0434,-3.3151,0;9.8711,-7.8992,0;9.6631,-8.8773,0;2.8362,-2.3691,0;3.7873,-2.0602,0;.8089,-4.22,0;4.4052,-3.9623,0;7.0384,-5.5946,0;2.0689,-4.8621,0;8.2984,-6.2367,0;4.0721,-6.1734,0;3.7631,-5.2223,0;2.8483,1.7924,0;-.1572,-2.431,0;2.3395,-3.2675,0;5.6027,-5.2209,0;7.1673,-7.3928,0;4.0962,-3.0112,0;5.2937,-4.2698,0;3.1452,-3.3202,0;
Duplicates	CHEMBL105008_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105008_p7.sdf