CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104488_p7 (4669)

Formula C₄₉H₅₅N₆O₆

MW 824.01

InChIKey VKHXZIVZQNBARO-FZRBHCMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 116

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 26

Unbranched_Chain 2

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 7.04

logP 6.2468

PSA 178.26

MR 236.827

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.8752

PM7_Total_Energy_ev -9644.59354

PM7_Electronic_Energy_ev -128760.8423

PM7_Dipole_Debye 4.15049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev -2.951

PM7_COSMO_Area_square_ang 764.82

PM7_COSMO_Volue_cubic_ang 1044.44

PM7_Electron_Affinity_ev 2.951

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -6.6485

PM7_Electronigativity_ev 6.6485

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 5.977356626098715

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)OCc6ccccc6

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+]Cc1ccccc1)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1

InChI 1/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2H3,(H,52,58)(H,53,57)(H,54,60)(H,55,59)/p+1/fC49H55N6O6/h51-55H/q+1

InChI_3D 1S/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2H3,(H,52,58)(H,53,57)(H,54,60)(H,55,59)/p+1/t41-,42-,43-,44+,45+/m0/s1

AuxInfo 1/1/N:37,38,1,3,2,4,6,7,10,11,8,9,12,13,5,14,16,17,20,21,18,19,22,23,15,24,39,40,42,41,25,43,47,27,29,28,30,31,26,32,48,46,44,45,49,35,33,34,36,50,55,51,53,54,52,60,58,56,57,59,61/E:(1,2)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;;d15;d16s17;d18s19;d20s21;d22s23;d25s26;d24s26;;;;;;;s27;s31;s28;s29;s30;s33;s34;s35s40;s37s38s44;s39;s45s48;s25s32;s33s41;s34s44;s35s48;s36s46;s42s45;d33;d34;d35;d36;s49;s36s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s60;s55;/rC:8.722,-3.0857,0;12.6302,-7.4581,0;.7605,-7.775,0;6.2558,3.3042,0;;8.5169,-4.0644,0;7.9808,-2.4143,0;11.889,-6.7868,0;12.4251,-8.4369,0;.9656,-6.7962,0;1.5017,-8.4463,0;5.3039,2.9979,0;7.0009,2.6371,0;0,1.0058,0;.868,-.4978,0;7.5609,-4.375,0;7.0248,-2.7249,0;10.933,-7.0973,0;11.4691,-8.7474,0;1.9217,-6.4856,0;2.4577,-8.1357,0;5.0948,2.0147,0;6.7919,1.6539,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.81,-3.7068,0;10.7182,-8.0793,0;2.6725,-7.1538,0;5.8378,1.3377,0;2.6938,-.3125,0;1.736,1.0058,0;8.0729,-8.028,0;5.8347,-7.178,0;3.6207,-3.1657,0;4.4708,-.9275,0;6.4797,-9.597,0;5.2197,-8.9549,0;5.8589,-4.0158,0;3.0028,-1.2636,0;9.7671,-8.3882,0;3.6236,-6.8448,0;5.6298,.3596,0;7.1218,-8.337,0;5.5258,-6.2269,0;3.3117,-2.2146,0;6.1708,-8.646,0;4.9078,-4.3247,0;5.2168,-5.2758,0;2.6938,1.3169,0;8.816,-8.6972,0;6.8129,-7.3859,0;4.5988,-3.3737,0;4.2628,-1.9057,0;4.5747,-6.5359,0;8.2809,-7.0499,0;5.1656,-7.9211,0;2.9515,-3.9088,0;3.7277,-.2584,0;4.2657,-5.5848,0;5.4218,-.6186,0;9.1975,-2.9312,0;13.1057,-7.3036,0;.285,-7.9294,0;6.3598,3.7932,0;-.4327,-.2506,0;8.8889,-4.3985,0;8.0855,-1.9254,0;11.9937,-6.2978,0;12.7971,-8.7709,0;.5936,-6.4621,0;1.397,-8.9352,0;4.9328,3.3331,0;7.4762,2.7923,0;-.4337,1.2545,0;.8677,-.9978,0;7.4583,-4.8644,0;6.6542,-2.3892,0;10.5624,-6.7617,0;11.3665,-9.2368,0;2.0242,-5.9962,0;2.8283,-8.4714,0;4.6188,1.8616,0;7.1644,1.3204,0;.868,2.0138,0;3.7858,.5023,0;6.9553,-9.4426,0;6.0042,-9.7515,0;6.6342,-10.0726,0;5.0652,-8.4794,0;5.3742,-9.4305,0;4.7442,-9.1094,0;6.0134,-4.4913,0;5.7044,-3.5402,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.6126,-7.9127,0;9.9216,-8.8638,0;3.4691,-6.3693,0;3.7781,-7.3204,0;5.1407,.4636,0;6.1189,.2556,0;7.2763,-8.8125,0;6.0013,-6.0724,0;2.8362,-2.3691,0;6.0163,-8.1704,0;4.4323,-4.4792,0;5.6923,-5.1213,0;2.8483,1.7924,0;8.712,-9.1863,0;7.1474,-7.0144,0;4.9334,-3.0021,0;4.6344,-2.2403,0;4.4202,-6.0603,0;3.8942,-5.2502,0;4.7292,-7.0114,0;

Duplicates CHEMBL104488_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.sdf

Formula	C₄₉H₅₅N₆O₆
MW	824.01
InChIKey	VKHXZIVZQNBARO-FZRBHCMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	116
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	26
Unbranched_Chain	2
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	7.04
logP	6.2468
PSA	178.26
MR	236.827
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.8752
PM7_Total_Energy_ev	-9644.59354
PM7_Electronic_Energy_ev	-128760.8423
PM7_Dipole_Debye	4.15049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	-2.951
PM7_COSMO_Area_square_ang	764.82
PM7_COSMO_Volue_cubic_ang	1044.44
PM7_Electron_Affinity_ev	2.951
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-6.6485
PM7_Electronigativity_ev	6.6485
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	5.977356626098715
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]-2-hydroxy-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)OCc6ccccc6
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+]Cc1ccccc1)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
InChI	1/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2H3,(H,52,58)(H,53,57)(H,54,60)(H,55,59)/p+1/fC49H55N6O6/h51-55H/q+1
InChI_3D	1S/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2H3,(H,52,58)(H,53,57)(H,54,60)(H,55,59)/p+1/t41-,42-,43-,44+,45+/m0/s1
AuxInfo	1/1/N:37,38,1,3,2,4,6,7,10,11,8,9,12,13,5,14,16,17,20,21,18,19,22,23,15,24,39,40,42,41,25,43,47,27,29,28,30,31,26,32,48,46,44,45,49,35,33,34,36,50,55,51,53,54,52,60,58,56,57,59,61/E:(1,2)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;;d15;d16s17;d18s19;d20s21;d22s23;d25s26;d24s26;;;;;;;s27;s31;s28;s29;s30;s33;s34;s35s40;s37s38s44;s39;s45s48;s25s32;s33s41;s34s44;s35s48;s36s46;s42s45;d33;d34;d35;d36;s49;s36s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s60;s55;/rC:8.722,-3.0857,0;12.6302,-7.4581,0;.7605,-7.775,0;6.2558,3.3042,0;;8.5169,-4.0644,0;7.9808,-2.4143,0;11.889,-6.7868,0;12.4251,-8.4369,0;.9656,-6.7962,0;1.5017,-8.4463,0;5.3039,2.9979,0;7.0009,2.6371,0;0,1.0058,0;.868,-.4978,0;7.5609,-4.375,0;7.0248,-2.7249,0;10.933,-7.0973,0;11.4691,-8.7474,0;1.9217,-6.4856,0;2.4577,-8.1357,0;5.0948,2.0147,0;6.7919,1.6539,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.81,-3.7068,0;10.7182,-8.0793,0;2.6725,-7.1538,0;5.8378,1.3377,0;2.6938,-.3125,0;1.736,1.0058,0;8.0729,-8.028,0;5.8347,-7.178,0;3.6207,-3.1657,0;4.4708,-.9275,0;6.4797,-9.597,0;5.2197,-8.9549,0;5.8589,-4.0158,0;3.0028,-1.2636,0;9.7671,-8.3882,0;3.6236,-6.8448,0;5.6298,.3596,0;7.1218,-8.337,0;5.5258,-6.2269,0;3.3117,-2.2146,0;6.1708,-8.646,0;4.9078,-4.3247,0;5.2168,-5.2758,0;2.6938,1.3169,0;8.816,-8.6972,0;6.8129,-7.3859,0;4.5988,-3.3737,0;4.2628,-1.9057,0;4.5747,-6.5359,0;8.2809,-7.0499,0;5.1656,-7.9211,0;2.9515,-3.9088,0;3.7277,-.2584,0;4.2657,-5.5848,0;5.4218,-.6186,0;9.1975,-2.9312,0;13.1057,-7.3036,0;.285,-7.9294,0;6.3598,3.7932,0;-.4327,-.2506,0;8.8889,-4.3985,0;8.0855,-1.9254,0;11.9937,-6.2978,0;12.7971,-8.7709,0;.5936,-6.4621,0;1.397,-8.9352,0;4.9328,3.3331,0;7.4762,2.7923,0;-.4337,1.2545,0;.8677,-.9978,0;7.4583,-4.8644,0;6.6542,-2.3892,0;10.5624,-6.7617,0;11.3665,-9.2368,0;2.0242,-5.9962,0;2.8283,-8.4714,0;4.6188,1.8616,0;7.1644,1.3204,0;.868,2.0138,0;3.7858,.5023,0;6.9553,-9.4426,0;6.0042,-9.7515,0;6.6342,-10.0726,0;5.0652,-8.4794,0;5.3742,-9.4305,0;4.7442,-9.1094,0;6.0134,-4.4913,0;5.7044,-3.5402,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.6126,-7.9127,0;9.9216,-8.8638,0;3.4691,-6.3693,0;3.7781,-7.3204,0;5.1407,.4636,0;6.1189,.2556,0;7.2763,-8.8125,0;6.0013,-6.0724,0;2.8362,-2.3691,0;6.0163,-8.1704,0;4.4323,-4.4792,0;5.6923,-5.1213,0;2.8483,1.7924,0;8.712,-9.1863,0;7.1474,-7.0144,0;4.9334,-3.0021,0;4.6344,-2.2403,0;4.4202,-6.0603,0;3.8942,-5.2502,0;4.7292,-7.0114,0;
Duplicates	CHEMBL104488_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p7.sdf