CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189484 (2531566)

Formula C₅₀H₄₁N₇O₁₁

MW 915.91

InChIKey HHVVPCAUMPJJMB-UPGPJLKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 18

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 4

XLogP3 0

XLogP 5.33

logP 8.28408

PSA 285.32

MR 252.117

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.37952

PM7_Total_Energy_ev -11244.92174

PM7_Electronic_Energy_ev -116071.08598

PM7_Dipole_Debye 6.28077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 888.13

PM7_COSMO_Volue_cubic_ang 1066.49

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.245432538676135

OPENEYE_Name 4-[[4-[2-[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]phenyl]-1~{H}-benzimidazol-5-yl]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid

SMILES C(#N)CC(C(=O)Nc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O)NC(=O)c6ccc(cc6)NC(=O)C(=Cc7ccc(cc7)O)C

Canonical_SMILES N#CC[C@@H](C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1ccc(c(c1OC)O)C(=O)Nc1ccc(c(c1OC)O)C(=O)O)NC(=O)c1ccc(cc1)NC(=O)/C(=C/c1ccc(cc1)O)/C

InChI 1/C50H41N7O11/c1-26(24-27-4-15-33(58)16-5-27)46(61)52-31-13-8-29(9-14-31)47(62)57-39(22-23-51)49(64)53-32-11-6-28(7-12-32)45-54-37-20-10-30(25-40(37)55-45)34-17-18-35(41(59)43(34)67-2)48(63)56-38-21-19-36(50(65)66)42(60)44(38)68-3/h4-21,24-25,39,58-60H,22H2,1-3H3,(H,52,61)(H,53,64)(H,54,55)(H,56,63)(H,57,62)(H,65,66)/f/h52-54,56-57,65H

InChI_3D 1S/C50H41N7O11/c1-26(24-27-4-15-33(58)16-5-27)46(61)52-31-13-8-29(9-14-31)47(62)57-39(22-23-51)49(64)53-32-11-6-28(7-12-32)45-54-37-20-10-30(25-40(37)55-45)34-17-18-35(41(59)43(34)67-2)48(63)56-38-21-19-36(50(65)66)42(60)44(38)68-3/h4-21,24-25,39,58-60H,22H2,1-3H3,(H,52,61)(H,53,64)(H,54,55)(H,56,63)(H,57,62)(H,65,66)/b26-24+/t39-/m0/s1

AuxInfo 1/1/N:46,47,48,10,11,4,5,7,8,3,13,14,15,16,18,19,2,6,9,12,17,49,1,39,20,43,24,21,25,22,30,31,33,23,26,27,29,32,50,28,35,36,34,37,38,44,40,41,45,42,51,55,56,53,52,54,57,63,64,65,61,58,59,62,60,66,67,68/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(65,66)/F:46,47,48,10,11,4,5,7,8,3,13,14,15,16,18,19,2,6,9,12,17,49,1,39,20,43,24,21,25,22,30,31,33,23,26,27,29,32,50,28,35,36,34,37,38,44,40,41,45,42,51,55,56,53,52,54,57,63,64,65,61,58,59,62,66,60,67,68/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;;;;;;d3;d4;s5;d7;s8;d9;d10;s11;;s4d5;s3d20;s2s22;s10d11;s7d8;s6;s9;s20;s12d28;s15d16;s13d14;s17;s18d19;d23;d26s34;d27;d32s36;s21;s24;s25;s26;s27;w39;s43;;s43;;;s1;s45s49;t1;s28d38;s29s38;s32s41;s30s44;s31s45;s40s50;d40;d41;d42;d44;d45;s33;s35;s36;s42;s34s47;s37s48;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s39;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s53;s54;s55;s56;s57;s63;s64;s65;s66;/rC:10.7962,-1.3692,0;-1.7328,-1.0095,0;;4.7834,-1.371,0;4.7832,.364,0;-2.6003,-1.5069,0;10.5299,-4.3667,0;8.7949,-4.3668,0;-6.0675,-4.507,0;8.7953,-11.1272,0;10.5303,-11.1271,0;.868,.5079,0;5.7886,-1.371,0;5.7884,.364,0;10.53,-5.3719,0;8.795,-5.372,0;-5.2,-4.0095,0;8.7954,-12.1324,0;10.5304,-12.1323,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;-.8653,-1.507,0;9.6628,-10.6297,0;9.6624,-3.8693,0;-2.6004,-2.5121,0;-6.935,-4.0094,0;1.736,-1.0071,0;1.736,0,0;9.6625,-5.8797,0;6.2962,-.5034,0;-5.1999,-3.0043,0;9.6629,-12.6401,0;-.8654,-2.5122,0;-1.7329,-3.0199,0;-6.9349,-3.0042,0;-6.0674,-2.4966,0;3.2858,-.5036,0;9.6627,-8.8797,0;9.6624,-2.8693,0;-3.4679,-3.0095,0;-7.8003,-4.5107,0;10.5287,-8.3796,0;10.5286,-7.3796,0;7.7962,-1.3694,0;11.3948,-8.8796,0;.005,-4.0097,0;-5.2013,-.2466,0;9.7962,-1.3692,0;8.7962,-1.3693,0;11.7962,-1.3691,0;2.6938,-1.3184,0;2.6938,.311,0;-4.3324,-2.5069,0;9.6626,-6.8797,0;7.2962,-.5034,0;8.7963,-2.3693,0;10.5284,-2.3692,0;-3.4709,-4.0095,0;-7.7989,-5.5107,0;11.3946,-6.8796,0;7.2963,-2.2354,0;9.663,-13.6401,0;-1.7329,-4.0199,0;-7.8024,-2.5068,0;-8.667,-4.0119,0;.0021,-3.0097,0;-6.0673,-.7466,0;-1.7328,-.5095,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-3.033,-1.2563,0;10.9626,-4.1161,0;8.3623,-4.1162,0;-6.0675,-5.007,0;8.3627,-10.8766,0;10.963,-10.8765,0;.868,1.0079,0;6.0373,-1.8047,0;6.0371,.7978,0;10.9638,-5.6206,0;8.3613,-5.6208,0;-4.7673,-4.2602,0;8.3617,-12.3812,0;10.9642,-12.381,0;.8677,-2.0037,0;9.2297,-8.6297,0;11.6447,-8.4465,0;11.1448,-9.3126,0;11.8278,-9.1295,0;-.495,-4.0111,0;.505,-4.0082,0;.0065,-4.5097,0;-4.9513,-.6797,0;-5.4513,.1864,0;-4.7683,.0033,0;9.7962,-.8692,0;9.7963,-1.8692,0;8.7962,-.8693,0;2.8483,.7865,0;-4.3309,-2.0069,0;9.2296,-7.1297,0;7.5462,-.0703,0;8.3633,-2.6193,0;9.23,-13.8901,0;-2.166,-4.2698,0;-7.8039,-2.0068,0;-9.0997,-4.2625,0;

Duplicates CHEMBL5189484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.sdf

Formula	C₅₀H₄₁N₇O₁₁
MW	915.91
InChIKey	HHVVPCAUMPJJMB-UPGPJLKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	18
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	4
XLogP3	0
XLogP	5.33
logP	8.28408
PSA	285.32
MR	252.117
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.37952
PM7_Total_Energy_ev	-11244.92174
PM7_Electronic_Energy_ev	-116071.08598
PM7_Dipole_Debye	6.28077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	888.13
PM7_COSMO_Volue_cubic_ang	1066.49
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.245432538676135
OPENEYE_Name	4-[[4-[2-[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]phenyl]-1~{H}-benzimidazol-5-yl]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid
SMILES	C(#N)CC(C(=O)Nc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O)NC(=O)c6ccc(cc6)NC(=O)C(=Cc7ccc(cc7)O)C
Canonical_SMILES	N#CC[C@@H](C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1ccc(c(c1OC)O)C(=O)Nc1ccc(c(c1OC)O)C(=O)O)NC(=O)c1ccc(cc1)NC(=O)/C(=C/c1ccc(cc1)O)/C
InChI	1/C50H41N7O11/c1-26(24-27-4-15-33(58)16-5-27)46(61)52-31-13-8-29(9-14-31)47(62)57-39(22-23-51)49(64)53-32-11-6-28(7-12-32)45-54-37-20-10-30(25-40(37)55-45)34-17-18-35(41(59)43(34)67-2)48(63)56-38-21-19-36(50(65)66)42(60)44(38)68-3/h4-21,24-25,39,58-60H,22H2,1-3H3,(H,52,61)(H,53,64)(H,54,55)(H,56,63)(H,57,62)(H,65,66)/f/h52-54,56-57,65H
InChI_3D	1S/C50H41N7O11/c1-26(24-27-4-15-33(58)16-5-27)46(61)52-31-13-8-29(9-14-31)47(62)57-39(22-23-51)49(64)53-32-11-6-28(7-12-32)45-54-37-20-10-30(25-40(37)55-45)34-17-18-35(41(59)43(34)67-2)48(63)56-38-21-19-36(50(65)66)42(60)44(38)68-3/h4-21,24-25,39,58-60H,22H2,1-3H3,(H,52,61)(H,53,64)(H,54,55)(H,56,63)(H,57,62)(H,65,66)/b26-24+/t39-/m0/s1
AuxInfo	1/1/N:46,47,48,10,11,4,5,7,8,3,13,14,15,16,18,19,2,6,9,12,17,49,1,39,20,43,24,21,25,22,30,31,33,23,26,27,29,32,50,28,35,36,34,37,38,44,40,41,45,42,51,55,56,53,52,54,57,63,64,65,61,58,59,62,60,66,67,68/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(65,66)/F:46,47,48,10,11,4,5,7,8,3,13,14,15,16,18,19,2,6,9,12,17,49,1,39,20,43,24,21,25,22,30,31,33,23,26,27,29,32,50,28,35,36,34,37,38,44,40,41,45,42,51,55,56,53,52,54,57,63,64,65,61,58,59,62,66,60,67,68/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;;;;;;d3;d4;s5;d7;s8;d9;d10;s11;;s4d5;s3d20;s2s22;s10d11;s7d8;s6;s9;s20;s12d28;s15d16;s13d14;s17;s18d19;d23;d26s34;d27;d32s36;s21;s24;s25;s26;s27;w39;s43;;s43;;;s1;s45s49;t1;s28d38;s29s38;s32s41;s30s44;s31s45;s40s50;d40;d41;d42;d44;d45;s33;s35;s36;s42;s34s47;s37s48;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s39;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s53;s54;s55;s56;s57;s63;s64;s65;s66;/rC:10.7962,-1.3692,0;-1.7328,-1.0095,0;;4.7834,-1.371,0;4.7832,.364,0;-2.6003,-1.5069,0;10.5299,-4.3667,0;8.7949,-4.3668,0;-6.0675,-4.507,0;8.7953,-11.1272,0;10.5303,-11.1271,0;.868,.5079,0;5.7886,-1.371,0;5.7884,.364,0;10.53,-5.3719,0;8.795,-5.372,0;-5.2,-4.0095,0;8.7954,-12.1324,0;10.5304,-12.1323,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;-.8653,-1.507,0;9.6628,-10.6297,0;9.6624,-3.8693,0;-2.6004,-2.5121,0;-6.935,-4.0094,0;1.736,-1.0071,0;1.736,0,0;9.6625,-5.8797,0;6.2962,-.5034,0;-5.1999,-3.0043,0;9.6629,-12.6401,0;-.8654,-2.5122,0;-1.7329,-3.0199,0;-6.9349,-3.0042,0;-6.0674,-2.4966,0;3.2858,-.5036,0;9.6627,-8.8797,0;9.6624,-2.8693,0;-3.4679,-3.0095,0;-7.8003,-4.5107,0;10.5287,-8.3796,0;10.5286,-7.3796,0;7.7962,-1.3694,0;11.3948,-8.8796,0;.005,-4.0097,0;-5.2013,-.2466,0;9.7962,-1.3692,0;8.7962,-1.3693,0;11.7962,-1.3691,0;2.6938,-1.3184,0;2.6938,.311,0;-4.3324,-2.5069,0;9.6626,-6.8797,0;7.2962,-.5034,0;8.7963,-2.3693,0;10.5284,-2.3692,0;-3.4709,-4.0095,0;-7.7989,-5.5107,0;11.3946,-6.8796,0;7.2963,-2.2354,0;9.663,-13.6401,0;-1.7329,-4.0199,0;-7.8024,-2.5068,0;-8.667,-4.0119,0;.0021,-3.0097,0;-6.0673,-.7466,0;-1.7328,-.5095,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-3.033,-1.2563,0;10.9626,-4.1161,0;8.3623,-4.1162,0;-6.0675,-5.007,0;8.3627,-10.8766,0;10.963,-10.8765,0;.868,1.0079,0;6.0373,-1.8047,0;6.0371,.7978,0;10.9638,-5.6206,0;8.3613,-5.6208,0;-4.7673,-4.2602,0;8.3617,-12.3812,0;10.9642,-12.381,0;.8677,-2.0037,0;9.2297,-8.6297,0;11.6447,-8.4465,0;11.1448,-9.3126,0;11.8278,-9.1295,0;-.495,-4.0111,0;.505,-4.0082,0;.0065,-4.5097,0;-4.9513,-.6797,0;-5.4513,.1864,0;-4.7683,.0033,0;9.7962,-.8692,0;9.7963,-1.8692,0;8.7962,-.8693,0;2.8483,.7865,0;-4.3309,-2.0069,0;9.2296,-7.1297,0;7.5462,-.0703,0;8.3633,-2.6193,0;9.23,-13.8901,0;-2.166,-4.2698,0;-7.8039,-2.0068,0;-9.0997,-4.2625,0;
Duplicates	CHEMBL5189484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189484.sdf