CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105752_p0 (5973)

Formula C₄₆H₅₆N₆O₆

MW 788.99

InChIKey GJKZXNKOLHVFQP-AZSGHDCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.5

logP 7.1197

PSA 173.68

MR 225.503

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.03244

PM7_Total_Energy_ev -9295.97236

PM7_Electronic_Energy_ev -120543.04564

PM7_Dipole_Debye 5.34748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 751.37

PM7_COSMO_Volue_cubic_ang 1002.51

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.218180861965039

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-2-hydroxy-4-[[(1~{S})-1-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]-2-methyl-propyl]amino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)NCc4ccccc4)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)NCc1ccccc1)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)/f/h47,50-52H

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)/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.8144,-6.8974,0;-4.35,-2.8676,0;-4.2822,-13.5907,0;;-5.0732,-7.5688,0;-5.6092,-5.9187,0;-4.0438,-3.8196,0;-3.683,-2.1226,0;-3.3302,-13.2844,0;-5.0273,-12.9236,0;0,1.0058,0;.868,-.4978,0;-4.1172,-7.2582,0;-4.6532,-5.6081,0;-3.0606,-4.0287,0;-2.6998,-2.3316,0;-3.1212,-12.3012,0;-4.8183,-11.9404,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.9023,-6.2763,0;-2.3836,-3.2857,0;-3.8641,-11.6242,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;1.5663,-4.4997,0;-1.6471,-7.1208,0;-2.4971,-9.359,0;4.5206,-5.502,0;3.8785,-6.762,0;-.0781,-8.714,0;-.7202,-9.974,0;-2.238,-5.7356,0;3.0028,-1.2636,0;-.6718,-3.6496,0;-3.6562,-10.6461,0;3.3117,-2.2146,0;3.2605,-4.8599,0;.6153,-4.8087,0;-1.3381,-8.0719,0;3.5695,-5.811,0;-1.0291,-9.0229,0;-1.2869,-5.4266,0;-.3358,-5.1176,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.3094,-5.1689,0;-.9779,-6.3777,0;-2.2892,-8.3808,0;.3063,-3.8576,0;1.9734,-3.7009,0;1.7743,-3.5216,0;-2.6252,-6.9128,0;-1.754,-10.0281,0;-.0268,-6.0687,0;-3.4482,-9.6679,0;-6.2899,-7.0519,0;-4.8391,-2.7636,0;-4.3862,-14.0797,0;-.4327,-.2506,0;-5.1779,-8.0577,0;-5.9813,-5.5846,0;-4.3789,-4.1907,0;-3.8382,-1.6472,0;-2.9592,-13.6196,0;-5.5026,-13.0788,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7466,-7.5939,0;-4.5507,-5.1187,0;-2.9075,-4.5047,0;-2.3663,-1.9591,0;-2.6452,-12.1481,0;-5.1908,-11.6069,0;.868,2.0138,0;3.7858,.5023,0;4.3661,-5.0265,0;4.675,-5.9775,0;4.9961,-5.3475,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.0329,-7.2376,0;-.2326,-8.2384,0;.0764,-9.1895,0;.3975,-8.5595,0;-.2446,-9.8195,0;-1.1957,-10.1285,0;-.5657,-10.4495,0;-2.0835,-6.2111,0;-2.3924,-5.26,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.7758,-4.1387,0;-.5679,-3.1606,0;-3.1671,-10.7501,0;-4.1452,-10.5421,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.736,-4.7054,0;.7697,-5.2842,0;-.8626,-7.9174,0;3.0939,-5.9655,0;-1.5047,-9.1774,0;-1.4414,-4.9511,0;-.4903,-4.6421,0;2.8483,1.7924,0;4.1098,-3.2697,0;2.2055,-5.6579,0;-.4888,-6.4817,0;-2.6607,-8.0463,0;.6409,-3.486,0;.4622,-6.1727,0;

Duplicates CHEMBL105752_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.sdf

Formula	C₄₆H₅₆N₆O₆
MW	788.99
InChIKey	GJKZXNKOLHVFQP-AZSGHDCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.5
logP	7.1197
PSA	173.68
MR	225.503
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.03244
PM7_Total_Energy_ev	-9295.97236
PM7_Electronic_Energy_ev	-120543.04564
PM7_Dipole_Debye	5.34748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	751.37
PM7_COSMO_Volue_cubic_ang	1002.51
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.218180861965039
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-2-hydroxy-4-[[(1~{S})-1-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]-2-methyl-propyl]amino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)NCc4ccccc4)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)NCc1ccccc1)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)/f/h47,50-52H
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)/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.8144,-6.8974,0;-4.35,-2.8676,0;-4.2822,-13.5907,0;;-5.0732,-7.5688,0;-5.6092,-5.9187,0;-4.0438,-3.8196,0;-3.683,-2.1226,0;-3.3302,-13.2844,0;-5.0273,-12.9236,0;0,1.0058,0;.868,-.4978,0;-4.1172,-7.2582,0;-4.6532,-5.6081,0;-3.0606,-4.0287,0;-2.6998,-2.3316,0;-3.1212,-12.3012,0;-4.8183,-11.9404,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-3.9023,-6.2763,0;-2.3836,-3.2857,0;-3.8641,-11.6242,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;1.5663,-4.4997,0;-1.6471,-7.1208,0;-2.4971,-9.359,0;4.5206,-5.502,0;3.8785,-6.762,0;-.0781,-8.714,0;-.7202,-9.974,0;-2.238,-5.7356,0;3.0028,-1.2636,0;-.6718,-3.6496,0;-3.6562,-10.6461,0;3.3117,-2.2146,0;3.2605,-4.8599,0;.6153,-4.8087,0;-1.3381,-8.0719,0;3.5695,-5.811,0;-1.0291,-9.0229,0;-1.2869,-5.4266,0;-.3358,-5.1176,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.3094,-5.1689,0;-.9779,-6.3777,0;-2.2892,-8.3808,0;.3063,-3.8576,0;1.9734,-3.7009,0;1.7743,-3.5216,0;-2.6252,-6.9128,0;-1.754,-10.0281,0;-.0268,-6.0687,0;-3.4482,-9.6679,0;-6.2899,-7.0519,0;-4.8391,-2.7636,0;-4.3862,-14.0797,0;-.4327,-.2506,0;-5.1779,-8.0577,0;-5.9813,-5.5846,0;-4.3789,-4.1907,0;-3.8382,-1.6472,0;-2.9592,-13.6196,0;-5.5026,-13.0788,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7466,-7.5939,0;-4.5507,-5.1187,0;-2.9075,-4.5047,0;-2.3663,-1.9591,0;-2.6452,-12.1481,0;-5.1908,-11.6069,0;.868,2.0138,0;3.7858,.5023,0;4.3661,-5.0265,0;4.675,-5.9775,0;4.9961,-5.3475,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.0329,-7.2376,0;-.2326,-8.2384,0;.0764,-9.1895,0;.3975,-8.5595,0;-.2446,-9.8195,0;-1.1957,-10.1285,0;-.5657,-10.4495,0;-2.0835,-6.2111,0;-2.3924,-5.26,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.7758,-4.1387,0;-.5679,-3.1606,0;-3.1671,-10.7501,0;-4.1452,-10.5421,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.736,-4.7054,0;.7697,-5.2842,0;-.8626,-7.9174,0;3.0939,-5.9655,0;-1.5047,-9.1774,0;-1.4414,-4.9511,0;-.4903,-4.6421,0;2.8483,1.7924,0;4.1098,-3.2697,0;2.2055,-5.6579,0;-.4888,-6.4817,0;-2.6607,-8.0463,0;.6409,-3.486,0;.4622,-6.1727,0;
Duplicates	CHEMBL105752_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105752_p0.sdf