CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104488_p0 (4668)

Formula C₄₉H₅₄N₆O₆

MW 823

InChIKey VKHXZIVZQNBARO-RQQIEFDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 2

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 7.04

logP 7.6639

PSA 173.68

MR 235.569

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.8141

PM7_Total_Energy_ev -9636.56735

PM7_Electronic_Energy_ev -126749.44001

PM7_Dipole_Debye 6.62923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 777.96

PM7_COSMO_Volue_cubic_ang 1046.32

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.3859796340731854

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)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)NCc1ccccc1)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)/f/h52-55H

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)/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:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3219,-6.8123,0;9.2816,-12.4998,0;1.7355,-11.4066,0;6.4876,2.5909,0;;.4193,-7.4836,0;-.1168,-5.8335,0;8.3029,-12.2947,0;9.953,-11.7586,0;1.4238,-10.4564,0;2.7131,-11.6174,0;5.5356,2.2846,0;7.2326,1.9238,0;0,1.0058,0;.868,-.4978,0;1.3753,-7.1731,0;.8392,-5.523,0;7.9923,-11.3386,0;9.6424,-10.8026,0;2.0964,-9.7094,0;3.3857,-10.8704,0;5.3265,1.3014,0;7.0236,.9406,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.5901,-6.1911,0;8.6605,-10.5877,0;3.0808,-9.9126,0;6.0695,.6244,0;2.6938,-.3125,0;1.736,1.0058,0;7.0644,-8.4776,0;5.0613,-7.1664,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3975,-6.2665,0;6.1375,-5.6244,0;2.5412,-5.8822,0;3.2345,-1.9769,0;8.3515,-9.6367,0;3.75,-9.1695,0;5.8615,-.3537,0;6.7554,-7.5266,0;4.1102,-7.4753,0;3.5435,-2.9279,0;6.4465,-6.5755,0;3.4922,-5.5732,0;3.8012,-6.5243,0;2.6938,1.3169,0;8.0425,-8.6856,0;5.8044,-7.8355,0;3.1833,-4.6221,0;4.4945,-2.619,0;4.4192,-8.4264,0;6.3952,-9.2208,0;5.2692,-6.1882,0;4.8306,-4.087,0;3.9594,-.9717,0;2.8501,-6.8332,0;5.6536,-1.3319,0;-.7975,-6.9668,0;9.4361,-12.9753,0;1.4009,-11.7782,0;6.5916,3.0799,0;-.4327,-.2506,0;.3146,-7.9726,0;-.4889,-5.4995,0;7.9688,-12.6667,0;10.4419,-11.8633,0;.9346,-10.3531,0;2.8669,-12.0932,0;5.1645,2.6198,0;7.708,2.079,0;-.4337,1.2545,0;.8677,-.9978,0;1.7458,-7.5087,0;.9417,-5.0336,0;7.5029,-11.2361,0;9.9781,-10.432,0;1.9405,-9.2343,0;3.8745,-10.9758,0;4.8505,1.1483,0;7.3961,.6071,0;.868,2.0138,0;3.7858,.5023,0;7.2431,-5.791,0;7.552,-6.7421,0;7.8731,-6.112,0;5.662,-5.7789,0;6.613,-5.4699,0;5.983,-5.1489,0;2.6957,-6.3577,0;2.3867,-5.4066,0;3.71,-1.8224,0;2.759,-2.1314,0;7.876,-9.7912,0;8.8271,-9.4822,0;4.1215,-9.5041,0;3.3784,-8.8349,0;5.3725,-.2498,0;6.3506,-.4577,0;7.231,-7.3721,0;3.6346,-7.6298,0;3.0679,-3.0824,0;5.9709,-6.73,0;3.9678,-5.4187,0;4.2767,-6.3698,0;2.8483,1.7924,0;8.3771,-8.314,0;5.7004,-8.3246,0;2.6942,-4.5182,0;4.8661,-2.9536,0;4.9082,-8.5304,0;2.7462,-7.3223,0;

Duplicates CHEMBL104488_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.sdf

Formula	C₄₉H₅₄N₆O₆
MW	823
InChIKey	VKHXZIVZQNBARO-RQQIEFDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	2
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	7.04
logP	7.6639
PSA	173.68
MR	235.569
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.8141
PM7_Total_Energy_ev	-9636.56735
PM7_Electronic_Energy_ev	-126749.44001
PM7_Dipole_Debye	6.62923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	777.96
PM7_COSMO_Volue_cubic_ang	1046.32
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.3859796340731854
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)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)NCc1ccccc1)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)/f/h52-55H
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)/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:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3219,-6.8123,0;9.2816,-12.4998,0;1.7355,-11.4066,0;6.4876,2.5909,0;;.4193,-7.4836,0;-.1168,-5.8335,0;8.3029,-12.2947,0;9.953,-11.7586,0;1.4238,-10.4564,0;2.7131,-11.6174,0;5.5356,2.2846,0;7.2326,1.9238,0;0,1.0058,0;.868,-.4978,0;1.3753,-7.1731,0;.8392,-5.523,0;7.9923,-11.3386,0;9.6424,-10.8026,0;2.0964,-9.7094,0;3.3857,-10.8704,0;5.3265,1.3014,0;7.0236,.9406,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.5901,-6.1911,0;8.6605,-10.5877,0;3.0808,-9.9126,0;6.0695,.6244,0;2.6938,-.3125,0;1.736,1.0058,0;7.0644,-8.4776,0;5.0613,-7.1664,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3975,-6.2665,0;6.1375,-5.6244,0;2.5412,-5.8822,0;3.2345,-1.9769,0;8.3515,-9.6367,0;3.75,-9.1695,0;5.8615,-.3537,0;6.7554,-7.5266,0;4.1102,-7.4753,0;3.5435,-2.9279,0;6.4465,-6.5755,0;3.4922,-5.5732,0;3.8012,-6.5243,0;2.6938,1.3169,0;8.0425,-8.6856,0;5.8044,-7.8355,0;3.1833,-4.6221,0;4.4945,-2.619,0;4.4192,-8.4264,0;6.3952,-9.2208,0;5.2692,-6.1882,0;4.8306,-4.087,0;3.9594,-.9717,0;2.8501,-6.8332,0;5.6536,-1.3319,0;-.7975,-6.9668,0;9.4361,-12.9753,0;1.4009,-11.7782,0;6.5916,3.0799,0;-.4327,-.2506,0;.3146,-7.9726,0;-.4889,-5.4995,0;7.9688,-12.6667,0;10.4419,-11.8633,0;.9346,-10.3531,0;2.8669,-12.0932,0;5.1645,2.6198,0;7.708,2.079,0;-.4337,1.2545,0;.8677,-.9978,0;1.7458,-7.5087,0;.9417,-5.0336,0;7.5029,-11.2361,0;9.9781,-10.432,0;1.9405,-9.2343,0;3.8745,-10.9758,0;4.8505,1.1483,0;7.3961,.6071,0;.868,2.0138,0;3.7858,.5023,0;7.2431,-5.791,0;7.552,-6.7421,0;7.8731,-6.112,0;5.662,-5.7789,0;6.613,-5.4699,0;5.983,-5.1489,0;2.6957,-6.3577,0;2.3867,-5.4066,0;3.71,-1.8224,0;2.759,-2.1314,0;7.876,-9.7912,0;8.8271,-9.4822,0;4.1215,-9.5041,0;3.3784,-8.8349,0;5.3725,-.2498,0;6.3506,-.4577,0;7.231,-7.3721,0;3.6346,-7.6298,0;3.0679,-3.0824,0;5.9709,-6.73,0;3.9678,-5.4187,0;4.2767,-6.3698,0;2.8483,1.7924,0;8.3771,-8.314,0;5.7004,-8.3246,0;2.6942,-4.5182,0;4.8661,-2.9536,0;4.9082,-8.5304,0;2.7462,-7.3223,0;
Duplicates	CHEMBL104488_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104488_p0.sdf