CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187060 (2528943)

Formula C₄₈H₅₇ClFN₉O₉

MW 958.49

InChIKey VQUQNPSIHLPGIE-VVQYVTEVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 131

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 18

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 1.89

logP 4.0366

PSA 203.41

MR 261.599

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.38312

PM7_Total_Energy_ev -11729.32019

PM7_Electronic_Energy_ev -166819.01922

PM7_Dipole_Debye 7.05721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 718.99

PM7_COSMO_Volue_cubic_ang 1185.47

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.967224973089343

OPENEYE_Name 2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[2-[2-[2-[2-[4-[5-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxo-pentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCc5cn(nn5)CCOCCOCCOCCNC(=O)COc6ccc7c(c6)CCCN7C(=O)CCl)F

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCOCCOCCn1nnc(c1)CCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C48H57ClFN9O9/c49-31-46(62)59-16-5-6-35-30-37(12-14-43(35)59)68-33-44(60)51-15-22-65-24-26-67-27-25-66-23-21-58-32-36(52-55-58)7-1-4-10-45(61)56-17-19-57(20-18-56)48(64)40-28-34(11-13-41(40)50)29-42-38-8-2-3-9-39(38)47(63)54-53-42/h2-3,8-9,11-14,28,30,32H,1,4-7,10,15-27,29,31,33H2,(H,51,60)(H,54,63)/f/h51,54H

InChI_3D 1S/C48H57ClFN9O9/c49-31-46(62)59-16-5-6-35-30-37(12-14-43(35)59)68-33-44(60)51-15-22-65-24-26-67-27-25-66-23-21-58-32-36(52-55-58)7-1-4-10-45(61)56-17-19-57(20-18-56)48(64)40-28-34(11-13-41(40)50)29-42-38-8-2-3-9-39(38)47(63)54-53-42/h2-3,8-9,11-14,28,30,32H,1,4-7,10,15-27,29,31,33H2,(H,51,60)(H,54,63)

AuxInfo 1/1/N:39,1,2,40,28,27,35,3,4,36,5,7,8,6,42,29,32,33,30,31,41,44,43,46,45,48,47,9,34,10,37,11,38,16,15,20,18,12,13,14,19,21,17,26,24,25,22,23,68,67,57,49,51,53,50,56,55,52,54,62,60,61,58,59,65,64,66,63/E:(17,18)(19,20)/F:m/E:m/rA:125nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;;d3;d4s12;s9;s10;s5d9;s6d15;s7d10;s8d14;d11;s12;s13;s14;;;;s15;s27;s28;;;s30;s31;s16s21;s20;s24;s25;s26;s35;s36s39;;;s41;s42;;;s45;s46;s20;d49;d21;s11s41s50;s22s51;s17s25s29;s23s30s31;s24s32s33;s26s42;d22;d23;d24;d25;d26;s18s38;s43s45;s44s46;s47s48;s19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s53;s57;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;30.8941,-4.7234,0;30.2928,-3.9132,0;1.7359,-4.0015,0;3.471,-2.9965,0;28.8882,-4.9427,0;13.7062,-4.9371,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;29.4788,-5.7497,0;2.6036,-2.4989,0;30.4821,-5.6443,0;29.2899,-4.0229,0;2.6033,-4.5093,0;12.7933,-5.3452,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;32.0718,-6.3497,0;26.7097,-3.4376,0;29.0707,-6.6663,0;29.661,-7.4836,0;30.6642,-7.3782,0;5.8479,-3.37,0;6.7196,-4.8699,0;6.7169,-2.865,0;7.5886,-4.3649,0;2.6037,-1.4989,0;11.9259,-4.8477,0;9.3236,-3.355,0;32.6607,-7.158,0;27.7036,-3.3274,0;11.0585,-4.3501,0;10.191,-3.8526,0;15.3751,-5.5653,0;25.3143,-4.4636,0;16.369,-5.4551,0;24.3203,-4.5738,0;18.3569,-5.2348,0;22.3325,-4.7941,0;19.3508,-5.1246,0;21.3386,-4.9043,0;12.9021,-6.3408,0;13.8822,-6.5473,0;3.4748,.0022,0;14.3812,-5.6754,0;3.4735,1.0079,0;31.0775,-6.4555,0;5.8535,-4.37,0;7.5915,-3.3599,0;26.3082,-4.3534,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;32.4774,-5.4356,0;26.1174,-2.6319,0;28.6975,-3.2173,0;17.3629,-5.3449,0;23.3264,-4.6839,0;20.3447,-5.0144,0;2.6032,-5.5093,0;33.2495,-7.9662,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;31.3911,-4.669,0;30.4929,-3.455,0;1.3021,-4.2502,0;3.9037,-2.7459,0;28.3912,-4.9976,0;13.8079,-4.4476,0;28.7227,-7.0254,0;28.6564,-6.3863,0;29.7984,-7.9643,0;29.2112,-7.7019,0;31.1492,-7.4999,0;30.6289,-7.877,0;5.3559,-3.4591,0;5.6751,-2.9008,0;7.0417,-5.2523,0;6.3985,-5.2532,0;6.3937,-2.4835,0;7.0358,-2.4798,0;8.0811,-4.2786,0;7.76,-4.8346,0;2.1037,-1.4988,0;3.1037,-1.499,0;11.6771,-5.2814,0;12.1747,-4.4139,0;9.5724,-2.9213,0;9.0748,-3.7887,0;32.2565,-7.4524,0;33.0648,-6.8635,0;27.6486,-2.8305,0;27.7587,-3.8244,0;10.8097,-4.7838,0;11.3072,-3.9164,0;10.4398,-3.4189,0;9.9422,-4.2863,0;15.4302,-6.0622,0;15.32,-5.0683,0;25.2592,-3.9666,0;25.3693,-4.9605,0;16.314,-4.9581,0;16.4241,-5.9521,0;24.3754,-5.0707,0;24.2653,-4.0768,0;18.4119,-5.7317,0;18.3018,-4.7378,0;22.2774,-4.2971,0;22.3876,-5.2911,0;19.2957,-4.6276,0;19.4059,-5.6216,0;21.3937,-5.4012,0;21.2835,-4.4073,0;3.9064,1.258,0;26.6044,-4.7563,0;

Duplicates CHEMBL5187060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.sdf

Formula	C₄₈H₅₇ClFN₉O₉
MW	958.49
InChIKey	VQUQNPSIHLPGIE-VVQYVTEVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	131
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	18
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	1.89
logP	4.0366
PSA	203.41
MR	261.599
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.38312
PM7_Total_Energy_ev	-11729.32019
PM7_Electronic_Energy_ev	-166819.01922
PM7_Dipole_Debye	7.05721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	718.99
PM7_COSMO_Volue_cubic_ang	1185.47
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.967224973089343
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[2-[2-[2-[2-[4-[5-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxo-pentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCc5cn(nn5)CCOCCOCCOCCNC(=O)COc6ccc7c(c6)CCCN7C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCOCCOCCn1nnc(c1)CCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C48H57ClFN9O9/c49-31-46(62)59-16-5-6-35-30-37(12-14-43(35)59)68-33-44(60)51-15-22-65-24-26-67-27-25-66-23-21-58-32-36(52-55-58)7-1-4-10-45(61)56-17-19-57(20-18-56)48(64)40-28-34(11-13-41(40)50)29-42-38-8-2-3-9-39(38)47(63)54-53-42/h2-3,8-9,11-14,28,30,32H,1,4-7,10,15-27,29,31,33H2,(H,51,60)(H,54,63)/f/h51,54H
InChI_3D	1S/C48H57ClFN9O9/c49-31-46(62)59-16-5-6-35-30-37(12-14-43(35)59)68-33-44(60)51-15-22-65-24-26-67-27-25-66-23-21-58-32-36(52-55-58)7-1-4-10-45(61)56-17-19-57(20-18-56)48(64)40-28-34(11-13-41(40)50)29-42-38-8-2-3-9-39(38)47(63)54-53-42/h2-3,8-9,11-14,28,30,32H,1,4-7,10,15-27,29,31,33H2,(H,51,60)(H,54,63)
AuxInfo	1/1/N:39,1,2,40,28,27,35,3,4,36,5,7,8,6,42,29,32,33,30,31,41,44,43,46,45,48,47,9,34,10,37,11,38,16,15,20,18,12,13,14,19,21,17,26,24,25,22,23,68,67,57,49,51,53,50,56,55,52,54,62,60,61,58,59,65,64,66,63/E:(17,18)(19,20)/F:m/E:m/rA:125nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;;d3;d4s12;s9;s10;s5d9;s6d15;s7d10;s8d14;d11;s12;s13;s14;;;;s15;s27;s28;;;s30;s31;s16s21;s20;s24;s25;s26;s35;s36s39;;;s41;s42;;;s45;s46;s20;d49;d21;s11s41s50;s22s51;s17s25s29;s23s30s31;s24s32s33;s26s42;d22;d23;d24;d25;d26;s18s38;s43s45;s44s46;s47s48;s19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s53;s57;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;30.8941,-4.7234,0;30.2928,-3.9132,0;1.7359,-4.0015,0;3.471,-2.9965,0;28.8882,-4.9427,0;13.7062,-4.9371,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;29.4788,-5.7497,0;2.6036,-2.4989,0;30.4821,-5.6443,0;29.2899,-4.0229,0;2.6033,-4.5093,0;12.7933,-5.3452,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;32.0718,-6.3497,0;26.7097,-3.4376,0;29.0707,-6.6663,0;29.661,-7.4836,0;30.6642,-7.3782,0;5.8479,-3.37,0;6.7196,-4.8699,0;6.7169,-2.865,0;7.5886,-4.3649,0;2.6037,-1.4989,0;11.9259,-4.8477,0;9.3236,-3.355,0;32.6607,-7.158,0;27.7036,-3.3274,0;11.0585,-4.3501,0;10.191,-3.8526,0;15.3751,-5.5653,0;25.3143,-4.4636,0;16.369,-5.4551,0;24.3203,-4.5738,0;18.3569,-5.2348,0;22.3325,-4.7941,0;19.3508,-5.1246,0;21.3386,-4.9043,0;12.9021,-6.3408,0;13.8822,-6.5473,0;3.4748,.0022,0;14.3812,-5.6754,0;3.4735,1.0079,0;31.0775,-6.4555,0;5.8535,-4.37,0;7.5915,-3.3599,0;26.3082,-4.3534,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;32.4774,-5.4356,0;26.1174,-2.6319,0;28.6975,-3.2173,0;17.3629,-5.3449,0;23.3264,-4.6839,0;20.3447,-5.0144,0;2.6032,-5.5093,0;33.2495,-7.9662,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;31.3911,-4.669,0;30.4929,-3.455,0;1.3021,-4.2502,0;3.9037,-2.7459,0;28.3912,-4.9976,0;13.8079,-4.4476,0;28.7227,-7.0254,0;28.6564,-6.3863,0;29.7984,-7.9643,0;29.2112,-7.7019,0;31.1492,-7.4999,0;30.6289,-7.877,0;5.3559,-3.4591,0;5.6751,-2.9008,0;7.0417,-5.2523,0;6.3985,-5.2532,0;6.3937,-2.4835,0;7.0358,-2.4798,0;8.0811,-4.2786,0;7.76,-4.8346,0;2.1037,-1.4988,0;3.1037,-1.499,0;11.6771,-5.2814,0;12.1747,-4.4139,0;9.5724,-2.9213,0;9.0748,-3.7887,0;32.2565,-7.4524,0;33.0648,-6.8635,0;27.6486,-2.8305,0;27.7587,-3.8244,0;10.8097,-4.7838,0;11.3072,-3.9164,0;10.4398,-3.4189,0;9.9422,-4.2863,0;15.4302,-6.0622,0;15.32,-5.0683,0;25.2592,-3.9666,0;25.3693,-4.9605,0;16.314,-4.9581,0;16.4241,-5.9521,0;24.3754,-5.0707,0;24.2653,-4.0768,0;18.4119,-5.7317,0;18.3018,-4.7378,0;22.2774,-4.2971,0;22.3876,-5.2911,0;19.2957,-4.6276,0;19.4059,-5.6216,0;21.3937,-5.4012,0;21.2835,-4.4073,0;3.9064,1.258,0;26.6044,-4.7563,0;
Duplicates	CHEMBL5187060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187060.sdf