CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105752_p7 (5974)

Formula C₄₆H₅₇N₆O₆

MW 789.99

InChIKey GJKZXNKOLHVFQP-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 -66.24637

PM7_Total_Energy_ev -9303.88553

PM7_Electronic_Energy_ev -122442.60919

PM7_Dipole_Debye 1.92407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -2.919

PM7_COSMO_Area_square_ang 736.22

PM7_COSMO_Volue_cubic_ang 1010.49

PM7_Electron_Affinity_ev 2.919

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -6.52

PM7_Electronigativity_ev 6.52

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 5.902582615940017

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)[NH2+]Cc4ccccc4)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)NCCc1c[nH]c2c1cccc2)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C46H56N6O6/c1-30(2)39(43(54)47-25-24-35-28-48-37-23-15-14-22-36(35)37)51-45(56)41(49-27-33-18-10-6-11-19-33)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/h5-23,28,30-31,38-42,48-49,53H,24-27,29H2,1-4H3,(H,47,54)(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)47-25-24-35-28-48-37-23-15-14-22-36(35)37)51-45(56)41(49-27-33-18-10-6-11-19-33)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/h5-23,28,30-31,38-42,48-49,53H,24-27,29H2,1-4H3,(H,47,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t38-,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,48,47,52,50,49,51,57,53,55,54,56,58/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;s27s39;s28s40;s29s45;s30s42;s37s41;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:7.219,-7.372,0;-4.2944,-4.9242,0;6.3942,-14.1886,0;;6.552,-8.1171,0;6.9128,-6.42,0;-3.6274,-4.1791,0;-3.9882,-5.8761,0;5.4155,-13.9835,0;7.0656,-13.4475,0;0,1.0058,0;.868,-.4978,0;5.5688,-7.908,0;5.9296,-6.211,0;-2.6442,-4.3881,0;-3.005,-6.0852,0;5.1049,-13.0275,0;6.755,-12.4914,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.2526,-6.9539,0;-2.328,-5.3422,0;5.7731,-12.2766,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;.8144,-4.988,0;3.0978,-8.0293,0;4.177,-10.1665,0;1.2032,-2.5148,0;.0171,-3.2849,0;1.7038,-9.7777,0;2.474,-10.9638,0;3.5408,-6.59,0;3.0028,-1.2636,0;-1.3499,-5.5502,0;5.4641,-11.3255,0;3.3117,-2.2146,0;1.9734,-3.7009,0;.6064,-5.9661,0;2.8899,-9.0075,0;.9953,-3.4929,0;2.6819,-9.9856,0;2.5627,-6.382,0;1.5846,-6.1741,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.7654,-4.679,0;2.3547,-7.3602,0;3.868,-9.2154,0;-.3717,-5.7582,0;3.2605,-4.8599,0;.0713,-4.3188,0;4.0489,-7.7204,0;3.5078,-10.9096,0;1.3766,-7.1522,0;5.1551,-10.3745,0;7.7081,-7.476,0;-4.7835,-4.8202,0;6.5487,-14.6642,0;-.4327,-.2506,0;6.7072,-8.5924,0;7.2479,-6.0489,0;-3.7826,-3.7038,0;-4.3233,-6.2472,0;5.0814,-14.3556,0;7.5545,-13.5521,0;-.4337,1.2545,0;.8677,-.9978,0;5.2353,-8.2806,0;5.7765,-5.735,0;-2.3107,-4.0156,0;-2.8519,-6.5612,0;4.6155,-12.925,0;7.0907,-12.1209,0;.868,2.0138,0;3.7858,.5023,0;1.6923,-2.6188,0;.7142,-2.4108,0;1.3072,-2.0257,0;.1211,-2.7959,0;-.0868,-3.774,0;-.4719,-3.181,0;1.8078,-9.2886,0;1.5998,-10.2667,0;1.2147,-9.6737,0;2.963,-11.0677,0;1.9849,-10.8598,0;2.37,-11.4528,0;3.4368,-7.0791,0;3.6448,-6.1009,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2459,-5.0611,0;-1.4538,-6.0393,0;4.9886,-11.48,0;5.9396,-11.1711,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.0774,-3.2118,0;.5024,-6.4552,0;2.4008,-8.9035,0;.8913,-3.982,0;3.171,-10.0896,0;2.6667,-5.893,0;1.6885,-5.685,0;2.8483,1.7924,0;4.1098,-3.2697,0;2.137,-5.0136,0;1.8792,-7.5147,0;4.2026,-8.8439,0;-.2677,-5.2691,0;.9011,-7.3067,0;-.4757,-6.2472,0;

Duplicates CHEMBL105752_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.sdf

Formula	C₄₆H₅₇N₆O₆
MW	789.99
InChIKey	GJKZXNKOLHVFQP-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	-66.24637
PM7_Total_Energy_ev	-9303.88553
PM7_Electronic_Energy_ev	-122442.60919
PM7_Dipole_Debye	1.92407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-2.919
PM7_COSMO_Area_square_ang	736.22
PM7_COSMO_Volue_cubic_ang	1010.49
PM7_Electron_Affinity_ev	2.919
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-6.52
PM7_Electronigativity_ev	6.52
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	5.902582615940017
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-1-[[(1~{S})-1-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]-2-methyl-propyl]carbamoyl]-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)[NH2+]Cc4ccccc4)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)NCCc1c[nH]c2c1cccc2)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C46H56N6O6/c1-30(2)39(43(54)47-25-24-35-28-48-37-23-15-14-22-36(35)37)51-45(56)41(49-27-33-18-10-6-11-19-33)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/h5-23,28,30-31,38-42,48-49,53H,24-27,29H2,1-4H3,(H,47,54)(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)47-25-24-35-28-48-37-23-15-14-22-36(35)37)51-45(56)41(49-27-33-18-10-6-11-19-33)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/h5-23,28,30-31,38-42,48-49,53H,24-27,29H2,1-4H3,(H,47,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t38-,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,5,6,7,8,9,10,4,11,13,14,15,16,17,18,12,19,36,39,35,37,20,38,43,44,22,23,24,25,21,26,45,40,42,41,46,27,29,28,30,48,47,52,50,49,51,57,53,55,54,56,58/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;s27s39;s28s40;s29s45;s30s42;s37s41;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:7.219,-7.372,0;-4.2944,-4.9242,0;6.3942,-14.1886,0;;6.552,-8.1171,0;6.9128,-6.42,0;-3.6274,-4.1791,0;-3.9882,-5.8761,0;5.4155,-13.9835,0;7.0656,-13.4475,0;0,1.0058,0;.868,-.4978,0;5.5688,-7.908,0;5.9296,-6.211,0;-2.6442,-4.3881,0;-3.005,-6.0852,0;5.1049,-13.0275,0;6.755,-12.4914,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.2526,-6.9539,0;-2.328,-5.3422,0;5.7731,-12.2766,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;.8144,-4.988,0;3.0978,-8.0293,0;4.177,-10.1665,0;1.2032,-2.5148,0;.0171,-3.2849,0;1.7038,-9.7777,0;2.474,-10.9638,0;3.5408,-6.59,0;3.0028,-1.2636,0;-1.3499,-5.5502,0;5.4641,-11.3255,0;3.3117,-2.2146,0;1.9734,-3.7009,0;.6064,-5.9661,0;2.8899,-9.0075,0;.9953,-3.4929,0;2.6819,-9.9856,0;2.5627,-6.382,0;1.5846,-6.1741,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.7654,-4.679,0;2.3547,-7.3602,0;3.868,-9.2154,0;-.3717,-5.7582,0;3.2605,-4.8599,0;.0713,-4.3188,0;4.0489,-7.7204,0;3.5078,-10.9096,0;1.3766,-7.1522,0;5.1551,-10.3745,0;7.7081,-7.476,0;-4.7835,-4.8202,0;6.5487,-14.6642,0;-.4327,-.2506,0;6.7072,-8.5924,0;7.2479,-6.0489,0;-3.7826,-3.7038,0;-4.3233,-6.2472,0;5.0814,-14.3556,0;7.5545,-13.5521,0;-.4337,1.2545,0;.8677,-.9978,0;5.2353,-8.2806,0;5.7765,-5.735,0;-2.3107,-4.0156,0;-2.8519,-6.5612,0;4.6155,-12.925,0;7.0907,-12.1209,0;.868,2.0138,0;3.7858,.5023,0;1.6923,-2.6188,0;.7142,-2.4108,0;1.3072,-2.0257,0;.1211,-2.7959,0;-.0868,-3.774,0;-.4719,-3.181,0;1.8078,-9.2886,0;1.5998,-10.2667,0;1.2147,-9.6737,0;2.963,-11.0677,0;1.9849,-10.8598,0;2.37,-11.4528,0;3.4368,-7.0791,0;3.6448,-6.1009,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2459,-5.0611,0;-1.4538,-6.0393,0;4.9886,-11.48,0;5.9396,-11.1711,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.0774,-3.2118,0;.5024,-6.4552,0;2.4008,-8.9035,0;.8913,-3.982,0;3.171,-10.0896,0;2.6667,-5.893,0;1.6885,-5.685,0;2.8483,1.7924,0;4.1098,-3.2697,0;2.137,-5.0136,0;1.8792,-7.5147,0;4.2026,-8.8439,0;-.2677,-5.2691,0;.9011,-7.3067,0;-.4757,-6.2472,0;
Duplicates	CHEMBL105752_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p7.sdf