CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195229 (2537920)

Formula C₄₅H₄₁N₅O₁₁

MW 827.85

InChIKey IXNFUWCKVBKDSV-TVZKDLGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 4.02

logP 6.85898

PSA 256.64

MR 225.853

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.62725

PM7_Total_Energy_ev -10259.59357

PM7_Electronic_Energy_ev -123445.383

PM7_Dipole_Debye 1.45107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 734.89

PM7_COSMO_Volue_cubic_ang 983.78

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.151886243219377

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]ethyl]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid

SMILES C(#N)CC(C(=O)Nc1ccc(cc1)CCc2ccc(c(c2OC)O)C(=O)Nc3ccc(c(c3OC)O)C(=O)O)NC(=O)c4ccc(cc4)NC(=O)C(=Cc5ccc(cc5)O)C

Canonical_SMILES N#CC[C@@H](C(=O)Nc1ccc(cc1)CCc1ccc(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/C45H41N5O11/c1-25(24-27-7-17-32(51)18-8-27)41(54)47-31-15-10-29(11-16-31)42(55)50-36(22-23-46)44(57)48-30-13-5-26(6-14-30)4-9-28-12-19-33(37(52)39(28)60-2)43(56)49-35-21-20-34(45(58)59)38(53)40(35)61-3/h5-8,10-21,24,36,51-53H,4,9,22H2,1-3H3,(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H,58,59)/f/h47-50,58H

InChI_3D 1S/C45H41N5O11/c1-25(24-27-7-17-32(51)18-8-27)41(54)47-31-15-10-29(11-16-31)42(55)50-36(22-23-46)44(57)48-30-13-5-26(6-14-30)4-9-28-12-19-33(37(52)39(28)60-2)43(56)49-35-21-20-34(45(58)59)38(53)40(35)61-3/h5-8,10-21,24,36,51-53H,4,9,22H2,1-3H3,(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H,58,59)/b25-24+/t36-/m0/s1

AuxInfo 1/1/N:39,40,41,43,9,10,6,7,44,3,4,8,14,15,11,12,16,17,2,5,13,42,1,32,36,22,18,23,19,25,24,27,20,21,26,45,28,29,30,31,37,33,34,38,35,46,48,49,47,50,56,57,58,54,51,52,55,53,59,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(58,59)/F:39,40,41,43,9,10,6,7,44,3,4,8,14,15,11,12,16,17,2,5,13,42,1,32,36,22,18,23,19,25,24,27,20,21,26,45,28,29,30,31,37,33,34,38,35,46,48,49,47,50,56,57,58,54,51,52,55,59,53,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d2;;;d3;s4;d5;d9;s10;d6;s7;s6d7;s3d4;s2;s5;s9d10;s8;s11d12;s14d15;s13;s16d17;d20;d21;d23s28;d26s29;s18;s19;s20;s21;w32;s36;;s36;;;s1;s22;s23s43;s38s42;t1;s26s34;s24s37;s25s38;s33s45;d33;d34;d35;d37;d38;s27;s28;s29;s35;s30s40;s31s41;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s48;s49;s50;s56;s57;s58;s59;/rC:-9.4591,3.1255,0;;-11.0638,6.3529,0;-11.9268,4.8478,0;4.9747,-1.8887,0;-17.7914,8.2107,0;-16.9284,9.7158,0;-.8675,.4975,0;-4.9837,2.863,0;-4.1207,4.3681,0;-11.9358,6.8529,0;-12.7988,5.3478,0;4.1094,-1.3874,0;-5.8557,3.3631,0;-4.9927,4.8682,0;-18.6635,8.7107,0;-17.8004,10.2158,0;-16.9283,8.7157,0;-11.0637,5.3528,0;.8675,.4975,0;5.8444,-1.395,0;-4.1206,3.3681,0;-.8675,1.5027,0;-12.8077,6.3529,0;-5.8646,4.3682,0;4.1138,-.3822,0;-18.6723,9.7158,0;.8675,1.5027,0;5.8488,-.3898,0;0,2.0104,0;4.9835,.1217,0;-15.4102,7.8452,0;-10.1962,4.8554,0;1.7328,-.0038,0;6.7075,-1.9001,0;-14.5457,8.3478,0;-13.6782,7.8503,0;-7.5967,4.3631,0;-14.5486,9.3478,0;-.866,3.5104,0;4.1241,1.6255,0;-8.9616,3.993,0;-3.2531,2.8707,0;-2.3856,2.3732,0;-8.4642,4.8605,0;-9.9565,2.258,0;2.5995,.495,0;-13.6752,6.8503,0;-6.7321,4.8656,0;-9.3317,5.3579,0;-10.1933,3.8554,0;1.7313,-1.0038,0;6.7016,-2.9001,0;-12.8136,8.3529,0;-7.5937,3.3631,0;-19.5398,10.2132,0;1.735,2.0001,0;6.7185,.1038,0;7.5764,-1.4052,0;0,3.0104,0;4.988,1.1217,0;0,-.5,0;-10.6311,6.6035,0;-11.9246,4.3478,0;4.9725,-2.3887,0;-17.7892,7.7107,0;-16.4957,9.9664,0;-1.3001,.2469,0;-4.9815,2.363,0;-3.688,4.6188,0;-11.9358,7.3529,0;-13.2304,5.0952,0;3.6757,-1.6361,0;-6.2873,3.1105,0;-4.9927,5.3682,0;-19.095,8.4581,0;-17.8004,10.7158,0;-15.4087,7.3452,0;-14.0486,9.3492,0;-15.0486,9.3463,0;-14.5501,9.8478,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.8722,1.1936,0;4.376,2.0574,0;3.6922,1.8774,0;-9.3954,4.2417,0;-8.5279,3.7443,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-2.6343,1.9395,0;-2.1369,2.807,0;-8.2154,5.2942,0;2.6003,.995,0;-14.1075,6.5991,0;-6.7336,5.3656,0;-9.3331,5.8579,0;-19.9721,9.962,0;1.7365,2.5001,0;6.7222,.6038,0;8.0079,-1.6577,0;

Duplicates CHEMBL5195229

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.sdf

Formula	C₄₅H₄₁N₅O₁₁
MW	827.85
InChIKey	IXNFUWCKVBKDSV-TVZKDLGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	4.02
logP	6.85898
PSA	256.64
MR	225.853
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.62725
PM7_Total_Energy_ev	-10259.59357
PM7_Electronic_Energy_ev	-123445.383
PM7_Dipole_Debye	1.45107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	734.89
PM7_COSMO_Volue_cubic_ang	983.78
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.151886243219377
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]ethyl]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid
SMILES	C(#N)CC(C(=O)Nc1ccc(cc1)CCc2ccc(c(c2OC)O)C(=O)Nc3ccc(c(c3OC)O)C(=O)O)NC(=O)c4ccc(cc4)NC(=O)C(=Cc5ccc(cc5)O)C
Canonical_SMILES	N#CC[C@@H](C(=O)Nc1ccc(cc1)CCc1ccc(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/C45H41N5O11/c1-25(24-27-7-17-32(51)18-8-27)41(54)47-31-15-10-29(11-16-31)42(55)50-36(22-23-46)44(57)48-30-13-5-26(6-14-30)4-9-28-12-19-33(37(52)39(28)60-2)43(56)49-35-21-20-34(45(58)59)38(53)40(35)61-3/h5-8,10-21,24,36,51-53H,4,9,22H2,1-3H3,(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H,58,59)/f/h47-50,58H
InChI_3D	1S/C45H41N5O11/c1-25(24-27-7-17-32(51)18-8-27)41(54)47-31-15-10-29(11-16-31)42(55)50-36(22-23-46)44(57)48-30-13-5-26(6-14-30)4-9-28-12-19-33(37(52)39(28)60-2)43(56)49-35-21-20-34(45(58)59)38(53)40(35)61-3/h5-8,10-21,24,36,51-53H,4,9,22H2,1-3H3,(H,47,54)(H,48,57)(H,49,56)(H,50,55)(H,58,59)/b25-24+/t36-/m0/s1
AuxInfo	1/1/N:39,40,41,43,9,10,6,7,44,3,4,8,14,15,11,12,16,17,2,5,13,42,1,32,36,22,18,23,19,25,24,27,20,21,26,45,28,29,30,31,37,33,34,38,35,46,48,49,47,50,56,57,58,54,51,52,55,53,59,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(58,59)/F:39,40,41,43,9,10,6,7,44,3,4,8,14,15,11,12,16,17,2,5,13,42,1,32,36,22,18,23,19,25,24,27,20,21,26,45,28,29,30,31,37,33,34,38,35,46,48,49,47,50,56,57,58,54,51,52,55,59,53,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d2;;;d3;s4;d5;d9;s10;d6;s7;s6d7;s3d4;s2;s5;s9d10;s8;s11d12;s14d15;s13;s16d17;d20;d21;d23s28;d26s29;s18;s19;s20;s21;w32;s36;;s36;;;s1;s22;s23s43;s38s42;t1;s26s34;s24s37;s25s38;s33s45;d33;d34;d35;d37;d38;s27;s28;s29;s35;s30s40;s31s41;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s48;s49;s50;s56;s57;s58;s59;/rC:-9.4591,3.1255,0;;-11.0638,6.3529,0;-11.9268,4.8478,0;4.9747,-1.8887,0;-17.7914,8.2107,0;-16.9284,9.7158,0;-.8675,.4975,0;-4.9837,2.863,0;-4.1207,4.3681,0;-11.9358,6.8529,0;-12.7988,5.3478,0;4.1094,-1.3874,0;-5.8557,3.3631,0;-4.9927,4.8682,0;-18.6635,8.7107,0;-17.8004,10.2158,0;-16.9283,8.7157,0;-11.0637,5.3528,0;.8675,.4975,0;5.8444,-1.395,0;-4.1206,3.3681,0;-.8675,1.5027,0;-12.8077,6.3529,0;-5.8646,4.3682,0;4.1138,-.3822,0;-18.6723,9.7158,0;.8675,1.5027,0;5.8488,-.3898,0;0,2.0104,0;4.9835,.1217,0;-15.4102,7.8452,0;-10.1962,4.8554,0;1.7328,-.0038,0;6.7075,-1.9001,0;-14.5457,8.3478,0;-13.6782,7.8503,0;-7.5967,4.3631,0;-14.5486,9.3478,0;-.866,3.5104,0;4.1241,1.6255,0;-8.9616,3.993,0;-3.2531,2.8707,0;-2.3856,2.3732,0;-8.4642,4.8605,0;-9.9565,2.258,0;2.5995,.495,0;-13.6752,6.8503,0;-6.7321,4.8656,0;-9.3317,5.3579,0;-10.1933,3.8554,0;1.7313,-1.0038,0;6.7016,-2.9001,0;-12.8136,8.3529,0;-7.5937,3.3631,0;-19.5398,10.2132,0;1.735,2.0001,0;6.7185,.1038,0;7.5764,-1.4052,0;0,3.0104,0;4.988,1.1217,0;0,-.5,0;-10.6311,6.6035,0;-11.9246,4.3478,0;4.9725,-2.3887,0;-17.7892,7.7107,0;-16.4957,9.9664,0;-1.3001,.2469,0;-4.9815,2.363,0;-3.688,4.6188,0;-11.9358,7.3529,0;-13.2304,5.0952,0;3.6757,-1.6361,0;-6.2873,3.1105,0;-4.9927,5.3682,0;-19.095,8.4581,0;-17.8004,10.7158,0;-15.4087,7.3452,0;-14.0486,9.3492,0;-15.0486,9.3463,0;-14.5501,9.8478,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.8722,1.1936,0;4.376,2.0574,0;3.6922,1.8774,0;-9.3954,4.2417,0;-8.5279,3.7443,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-2.6343,1.9395,0;-2.1369,2.807,0;-8.2154,5.2942,0;2.6003,.995,0;-14.1075,6.5991,0;-6.7336,5.3656,0;-9.3331,5.8579,0;-19.9721,9.962,0;1.7365,2.5001,0;6.7222,.6038,0;8.0079,-1.6577,0;
Duplicates	CHEMBL5195229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195229.sdf