CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196222 (2538983)

Formula C₄₅H₃₇N₅O₁₁

MW 823.81

InChIKey WOFZQPGTGWQRGB-TVZKDLGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 22

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 4.71

logP 6.47358

PSA 256.64

MR 224.015

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.11645

PM7_Total_Energy_ev -10203.78159

PM7_Electronic_Energy_ev -99451.39899

PM7_Dipole_Debye 5.77455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 817.61

PM7_COSMO_Volue_cubic_ang 940.67

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.457117732370762

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

SMILES C(#Cc1ccc(c(c1OC)O)C(=O)Nc2ccc(c(c2OC)O)C(=O)O)c3ccc(cc3)NC(=O)C(CC#N)NC(=O)c4ccc(cc4)NC(=O)C(=Cc5ccc(cc5)O)C

Canonical_SMILES N#CC[C@@H](C(=O)Nc1ccc(cc1)C#Cc1ccc(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/C45H37N5O11/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,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/C45H37N5O11/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,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:41,42,43,1,5,6,11,12,2,8,9,4,13,14,15,16,18,19,7,10,17,44,3,34,38,20,22,21,23,27,26,29,24,25,28,45,31,32,30,33,39,35,36,40,37,46,48,49,47,50,56,57,58,54,51,52,55,53,59,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(58,59)/F:41,42,43,1,5,6,11,12,2,8,9,4,13,14,15,16,18,19,7,10,17,44,3,34,38,20,22,21,23,27,26,29,24,25,28,45,31,32,30,33,39,35,36,40,37,46,48,49,47,50,56,57,58,54,51,52,55,59,53,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d4;;;;;;d5;s6;d8;s9;d10;d11;s12;s1s5d6;s2s4;s11d12;s8d9;s7;s10;s15d16;s13d14;s17;s18d19;d21;d24s30;d25;d28s32;s22;s23;s24;s25;w34;s38;;s38;;;s3;s40s44;t3;s28s36;s26s39;s27s40;s35s45;d35;d36;d37;d39;d40;s29;s31;s32;s37;s30s42;s33s43;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s47;s48;s49;s50;s56;s57;s58;s59;/rC:2.5981,-.505,0;1.7328,-.0038,0;6.9394,.9835,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,.4975,0;9.9315,-2.7544,0;9.934,-1.0194,0;-4.9912,3.8604,0;16.6944,-1.0292,0;16.6919,-2.7642,0;5.1985,-1.0089,0;4.3288,-2.5102,0;10.9367,-2.7558,0;10.9392,-1.0208,0;-4.1236,3.3629,0;17.6996,-1.0306,0;17.6971,-2.7656,0;3.4634,-1.0063,0;.8675,.4975,0;16.1956,-1.896,0;9.4352,-1.8862,0;-.8675,1.5027,0;-5,4.8603,0;11.4456,-1.8891,0;5.203,-2.014,0;-3.2561,3.8707,0;18.206,-1.8989,0;.8675,1.5027,0;0,2.0104,0;-4.1324,5.3681,0;-3.2561,4.8758,0;14.4456,-1.8934,0;8.4352,-1.8847,0;-1.735,2.0001,0;-5.8696,5.354,0;13.9444,-2.7587,0;12.9444,-2.7573,0;6.935,-2.0165,0;14.4431,-3.6255,0;1.7379,3.0001,0;-1.524,4.886,0;6.9379,-.0165,0;6.9365,-1.0165,0;6.9408,1.9835,0;-1.7379,3.0001,0;12.4456,-1.8905,0;6.0683,-2.5152,0;7.9365,-1.018,0;7.934,-2.75,0;-2.5995,1.4976,0;-6.732,4.8476,0;12.4431,-3.6226,0;7.8003,-2.5178,0;19.206,-1.9003,0;0,3.0104,0;-4.1413,6.368,0;-5.877,6.3539,0;1.735,2.0001,0;-2.393,5.3809,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3001,.2469,0;9.6802,-3.1867,0;9.684,-.5864,0;-5.4227,3.6078,0;16.4444,-.5962,0;16.4406,-3.1965,0;5.6312,-.7582,0;4.3266,-3.0101,0;11.1848,-3.1899,0;11.1885,-.5874,0;-4.1214,2.8629,0;17.9489,-.5973,0;17.9452,-3.1997,0;14.1963,-1.46,0;14.0097,-3.8748,0;14.8765,-3.3761,0;14.6925,-4.0588,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.7715,4.4515,0;-1.2766,5.3205,0;-1.0896,4.6386,0;6.4379,-.0158,0;7.4379,-.0172,0;6.4365,-1.0158,0;-1.3057,3.2514,0;12.6963,-1.4579,0;6.0676,-3.0152,0;8.1871,-.5853,0;19.4567,-1.4677,0;-.433,3.2604,0;-3.7105,6.6219,0;-6.3118,6.6007,0;

Duplicates CHEMBL5196222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.sdf

Formula	C₄₅H₃₇N₅O₁₁
MW	823.81
InChIKey	WOFZQPGTGWQRGB-TVZKDLGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	22
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	4.71
logP	6.47358
PSA	256.64
MR	224.015
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.11645
PM7_Total_Energy_ev	-10203.78159
PM7_Electronic_Energy_ev	-99451.39899
PM7_Dipole_Debye	5.77455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	817.61
PM7_COSMO_Volue_cubic_ang	940.67
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.457117732370762
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]ethynyl]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid
SMILES	C(#Cc1ccc(c(c1OC)O)C(=O)Nc2ccc(c(c2OC)O)C(=O)O)c3ccc(cc3)NC(=O)C(CC#N)NC(=O)c4ccc(cc4)NC(=O)C(=Cc5ccc(cc5)O)C
Canonical_SMILES	N#CC[C@@H](C(=O)Nc1ccc(cc1)C#Cc1ccc(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/C45H37N5O11/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,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/C45H37N5O11/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,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:41,42,43,1,5,6,11,12,2,8,9,4,13,14,15,16,18,19,7,10,17,44,3,34,38,20,22,21,23,27,26,29,24,25,28,45,31,32,30,33,39,35,36,40,37,46,48,49,47,50,56,57,58,54,51,52,55,53,59,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(58,59)/F:41,42,43,1,5,6,11,12,2,8,9,4,13,14,15,16,18,19,7,10,17,44,3,34,38,20,22,21,23,27,26,29,24,25,28,45,31,32,30,33,39,35,36,40,37,46,48,49,47,50,56,57,58,54,51,52,55,59,53,60,61/E:(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d4;;;;;;d5;s6;d8;s9;d10;d11;s12;s1s5d6;s2s4;s11d12;s8d9;s7;s10;s15d16;s13d14;s17;s18d19;d21;d24s30;d25;d28s32;s22;s23;s24;s25;w34;s38;;s38;;;s3;s40s44;t3;s28s36;s26s39;s27s40;s35s45;d35;d36;d37;d39;d40;s29;s31;s32;s37;s30s42;s33s43;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s47;s48;s49;s50;s56;s57;s58;s59;/rC:2.5981,-.505,0;1.7328,-.0038,0;6.9394,.9835,0;;4.3287,-.505,0;3.459,-2.0063,0;-.8675,.4975,0;9.9315,-2.7544,0;9.934,-1.0194,0;-4.9912,3.8604,0;16.6944,-1.0292,0;16.6919,-2.7642,0;5.1985,-1.0089,0;4.3288,-2.5102,0;10.9367,-2.7558,0;10.9392,-1.0208,0;-4.1236,3.3629,0;17.6996,-1.0306,0;17.6971,-2.7656,0;3.4634,-1.0063,0;.8675,.4975,0;16.1956,-1.896,0;9.4352,-1.8862,0;-.8675,1.5027,0;-5,4.8603,0;11.4456,-1.8891,0;5.203,-2.014,0;-3.2561,3.8707,0;18.206,-1.8989,0;.8675,1.5027,0;0,2.0104,0;-4.1324,5.3681,0;-3.2561,4.8758,0;14.4456,-1.8934,0;8.4352,-1.8847,0;-1.735,2.0001,0;-5.8696,5.354,0;13.9444,-2.7587,0;12.9444,-2.7573,0;6.935,-2.0165,0;14.4431,-3.6255,0;1.7379,3.0001,0;-1.524,4.886,0;6.9379,-.0165,0;6.9365,-1.0165,0;6.9408,1.9835,0;-1.7379,3.0001,0;12.4456,-1.8905,0;6.0683,-2.5152,0;7.9365,-1.018,0;7.934,-2.75,0;-2.5995,1.4976,0;-6.732,4.8476,0;12.4431,-3.6226,0;7.8003,-2.5178,0;19.206,-1.9003,0;0,3.0104,0;-4.1413,6.368,0;-5.877,6.3539,0;1.735,2.0001,0;-2.393,5.3809,0;0,-.5,0;4.3287,-.005,0;3.0253,-2.255,0;-1.3001,.2469,0;9.6802,-3.1867,0;9.684,-.5864,0;-5.4227,3.6078,0;16.4444,-.5962,0;16.4406,-3.1965,0;5.6312,-.7582,0;4.3266,-3.0101,0;11.1848,-3.1899,0;11.1885,-.5874,0;-4.1214,2.8629,0;17.9489,-.5973,0;17.9452,-3.1997,0;14.1963,-1.46,0;14.0097,-3.8748,0;14.8765,-3.3761,0;14.6925,-4.0588,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.7715,4.4515,0;-1.2766,5.3205,0;-1.0896,4.6386,0;6.4379,-.0158,0;7.4379,-.0172,0;6.4365,-1.0158,0;-1.3057,3.2514,0;12.6963,-1.4579,0;6.0676,-3.0152,0;8.1871,-.5853,0;19.4567,-1.4677,0;-.433,3.2604,0;-3.7105,6.6219,0;-6.3118,6.6007,0;
Duplicates	CHEMBL5196222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196222.sdf