CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199164 (2542112)

Formula C₃₉H₄₂ClFN₆O₆

MW 745.25

InChIKey LENADPMBJAANSJ-YUWAKPQFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.22

logP 4.5427

PSA 145.01

MR 210.173

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.92394

PM7_Total_Energy_ev -8979.06897

PM7_Electronic_Energy_ev -107162.32229

PM7_Dipole_Debye 9.68454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 611.63

PM7_COSMO_Volue_cubic_ang 879.1

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.8133005281914216

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F

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

InChI 1/C39H42ClFN6O6/c40-24-37(50)47-16-6-7-27-23-28(12-14-34(27)47)53-25-35(48)42-15-5-1-2-10-36(49)45-17-19-46(20-18-45)39(52)31-21-26(11-13-32(31)41)22-33-29-8-3-4-9-30(29)38(51)44-43-33/h3-4,8-9,11-14,21,23H,1-2,5-7,10,15-20,22,24-25H2,(H,42,48)(H,44,51)/f/h42,44H

InChI_3D 1S/C39H42ClFN6O6/c40-24-37(50)47-16-6-7-27-23-28(12-14-34(27)47)53-25-35(48)42-15-5-1-2-10-36(49)45-17-19-46(20-18-45)39(52)31-21-26(11-13-32(31)41)22-33-29-8-3-4-9-30(29)38(51)44-43-33/h3-4,8-9,11-14,21,23H,1-2,5-7,10,15-20,22,24-25H2,(H,42,48)(H,44,51)

AuxInfo 1/1/N:37,36,1,2,38,26,25,3,4,33,5,7,8,6,39,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,53,52,45,40,41,44,43,42,50,48,49,46,47,51/E:(17,18)(19,20)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;s15s19;s22;s23;s24;s33;s36;s37;s38;d19;s20s40;s16s23s27;s21s28s29;s22s30s31;s24s39;d20;d21;d22;d23;d24;s17s35;s18;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;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;s41;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-13.6689,-5.8268,0;-12.7945,-6.33,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.9169,-4.8258,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7802,-4.3212,0;2.6036,-2.4989,0;-13.6584,-4.818,0;-11.9185,-5.8295,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-15.3975,-4.805,0;-9.3189,-5.3375,0;-12.7715,-3.3179,0;-13.6387,-2.8038,0;-14.5167,-3.3005,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-16.2598,-4.2985,0;-10.1865,-5.8348,0;-4.9842,-3.8508,0;-5.8518,-4.3481,0;-6.7193,-4.8455,0;-7.5869,-5.3428,0;3.4748,.0022,0;3.4735,1.0079,0;-14.5278,-4.3114,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-8.4544,-5.8401,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-15.405,-5.8049,0;-9.3159,-4.3375,0;-11.054,-6.3322,0;2.6032,-5.5093,0;-17.1221,-3.7921,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.1031,-6.0748,0;-12.7953,-6.83,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.483,-4.5773,0;-12.5955,-2.8499,0;-12.2799,-3.4095,0;-13.9564,-2.4177,0;-13.3133,-2.4242,0;-15.01,-3.3823,0;-14.6832,-2.829,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.3653,-2.9197,0;-3.868,-3.7872,0;-16.0066,-3.8674,0;-16.513,-4.7297,0;-9.9378,-6.2686,0;-10.4351,-5.401,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;-6.1004,-3.9143,0;-5.6031,-4.7819,0;-6.968,-4.4117,0;-6.4707,-5.2792,0;-7.8356,-4.909,0;-7.3382,-5.7766,0;3.9064,1.258,0;-8.456,-6.3401,0;

Duplicates CHEMBL5199164

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.sdf

Formula	C₃₉H₄₂ClFN₆O₆
MW	745.25
InChIKey	LENADPMBJAANSJ-YUWAKPQFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.22
logP	4.5427
PSA	145.01
MR	210.173
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.92394
PM7_Total_Energy_ev	-8979.06897
PM7_Electronic_Energy_ev	-107162.32229
PM7_Dipole_Debye	9.68454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	611.63
PM7_COSMO_Volue_cubic_ang	879.1
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.8133005281914216
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[6-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxo-hexyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C39H42ClFN6O6/c40-24-37(50)47-16-6-7-27-23-28(12-14-34(27)47)53-25-35(48)42-15-5-1-2-10-36(49)45-17-19-46(20-18-45)39(52)31-21-26(11-13-32(31)41)22-33-29-8-3-4-9-30(29)38(51)44-43-33/h3-4,8-9,11-14,21,23H,1-2,5-7,10,15-20,22,24-25H2,(H,42,48)(H,44,51)/f/h42,44H
InChI_3D	1S/C39H42ClFN6O6/c40-24-37(50)47-16-6-7-27-23-28(12-14-34(27)47)53-25-35(48)42-15-5-1-2-10-36(49)45-17-19-46(20-18-45)39(52)31-21-26(11-13-32(31)41)22-33-29-8-3-4-9-30(29)38(51)44-43-33/h3-4,8-9,11-14,21,23H,1-2,5-7,10,15-20,22,24-25H2,(H,42,48)(H,44,51)
AuxInfo	1/1/N:37,36,1,2,38,26,25,3,4,33,5,7,8,6,39,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,53,52,45,40,41,44,43,42,50,48,49,46,47,51/E:(17,18)(19,20)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;s15s19;s22;s23;s24;s33;s36;s37;s38;d19;s20s40;s16s23s27;s21s28s29;s22s30s31;s24s39;d20;d21;d22;d23;d24;s17s35;s18;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;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;s41;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-13.6689,-5.8268,0;-12.7945,-6.33,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.9169,-4.8258,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7802,-4.3212,0;2.6036,-2.4989,0;-13.6584,-4.818,0;-11.9185,-5.8295,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-15.3975,-4.805,0;-9.3189,-5.3375,0;-12.7715,-3.3179,0;-13.6387,-2.8038,0;-14.5167,-3.3005,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-16.2598,-4.2985,0;-10.1865,-5.8348,0;-4.9842,-3.8508,0;-5.8518,-4.3481,0;-6.7193,-4.8455,0;-7.5869,-5.3428,0;3.4748,.0022,0;3.4735,1.0079,0;-14.5278,-4.3114,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-8.4544,-5.8401,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-15.405,-5.8049,0;-9.3159,-4.3375,0;-11.054,-6.3322,0;2.6032,-5.5093,0;-17.1221,-3.7921,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.1031,-6.0748,0;-12.7953,-6.83,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.483,-4.5773,0;-12.5955,-2.8499,0;-12.2799,-3.4095,0;-13.9564,-2.4177,0;-13.3133,-2.4242,0;-15.01,-3.3823,0;-14.6832,-2.829,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.3653,-2.9197,0;-3.868,-3.7872,0;-16.0066,-3.8674,0;-16.513,-4.7297,0;-9.9378,-6.2686,0;-10.4351,-5.401,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;-6.1004,-3.9143,0;-5.6031,-4.7819,0;-6.968,-4.4117,0;-6.4707,-5.2792,0;-7.8356,-4.909,0;-7.3382,-5.7766,0;3.9064,1.258,0;-8.456,-6.3401,0;
Duplicates	CHEMBL5199164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199164.sdf