CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195815 (2538548)

Formula C₄₀H₄₃ClFN₇O₇

MW 788.28

InChIKey WMCPGPKJUCIVIP-FKTVERMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.44

logP 3.6597

PSA 174.11

MR 217.982

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.06337

PM7_Total_Energy_ev -9596.91034

PM7_Electronic_Energy_ev -96066.0915

PM7_Dipole_Debye 3.7708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 767.99

PM7_COSMO_Volue_cubic_ang 911.43

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.0765491360691146

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

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

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

InChI 1/C40H43ClFN7O7/c41-24-38(53)49-16-3-5-27-23-28(9-11-34(27)49)56-25-36(51)44-15-4-14-43-35(50)12-13-37(52)47-17-19-48(20-18-47)40(55)31-21-26(8-10-32(31)42)22-33-29-6-1-2-7-30(29)39(54)46-45-33/h1-2,6-11,21,23H,3-5,12-20,22,24-25H2,(H,43,50)(H,44,51)(H,46,54)/f/h43-44,46H

InChI_3D 1S/C40H43ClFN7O7/c41-24-38(53)49-16-3-5-27-23-28(9-11-34(27)49)56-25-36(51)44-15-4-14-43-35(50)12-13-37(52)47-17-19-48(20-18-47)40(55)31-21-26(8-10-32(31)42)22-33-29-6-1-2-7-30(29)39(54)46-45-33/h1-2,6-11,21,23H,3-5,12-20,22,24-25H2,(H,43,50)(H,44,51)(H,46,54)

AuxInfo 1/1/N:1,2,27,38,26,3,4,5,7,8,6,36,34,39,40,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,56,55,46,47,41,42,45,44,43,52,53,50,51,48,49,54/E:(17,18)(19,20)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;s14;s26;s27;;;s29;s30;s15s19;s22;s23;s24s34;s25;;s38;s38;d19;s20s41;s16s23s28;s21s29s30;s22s31s32;s24s39;s25s40;d20;d21;d22;d23;d24;d25;s17s37;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s40;s40;s42;s46;s47;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;18.8769,-8.8426,0;18.8695,-7.8337,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.1281,-7.8361,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.1286,-8.836,0;2.6036,-2.4989,0;18.0009,-9.343,0;17.9951,-7.3305,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;18.8681,-10.8506,0;11.0585,-4.3501,0;16.2574,-5.3354,0;16.2583,-9.3353,0;16.2527,-10.3434,0;17.1248,-10.8503,0;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;9.3236,-3.355,0;18.8666,-11.8506,0;10.191,-3.8526,0;17.1249,-5.8329,0;13.6579,-4.8428,0;12.7905,-4.3452,0;14.5254,-5.3403,0;3.4748,.0022,0;3.4735,1.0079,0;18.0029,-10.3492,0;5.8535,-4.37,0;7.5915,-3.3599,0;11.9231,-3.8477,0;15.3928,-5.8378,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;19.7349,-10.3519,0;11.0613,-5.3501,0;16.2546,-4.3354,0;17.9923,-6.3305,0;2.6032,-5.5093,0;18.865,-12.8506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;19.3103,-9.092,0;19.3015,-7.5819,0;1.3021,-4.2502,0;3.9037,-2.7459,0;16.6944,-7.5871,0;15.7655,-9.4198,0;16.0891,-8.8648,0;16.0799,-10.8126,0;15.7607,-10.2543,0;17.4445,-11.2347,0;16.802,-11.2322,0;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;9.5724,-2.9213,0;9.0748,-3.7887,0;18.3666,-11.8498,0;19.3666,-11.8513,0;9.9422,-4.2863,0;10.4398,-3.4189,0;17.3736,-5.3992,0;16.8761,-6.2667,0;13.9067,-4.409,0;13.4092,-5.2765,0;12.5417,-4.7789,0;13.0393,-3.9115,0;14.7741,-4.9066,0;14.2766,-5.774,0;3.9064,1.258,0;11.9216,-3.3477,0;15.3942,-6.3378,0;

Duplicates CHEMBL5195815

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.sdf

Formula	C₄₀H₄₃ClFN₇O₇
MW	788.28
InChIKey	WMCPGPKJUCIVIP-FKTVERMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.44
logP	3.6597
PSA	174.11
MR	217.982
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.06337
PM7_Total_Energy_ev	-9596.91034
PM7_Electronic_Energy_ev	-96066.0915
PM7_Dipole_Debye	3.7708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	767.99
PM7_COSMO_Volue_cubic_ang	911.43
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.0765491360691146
OPENEYE_Name	~{N}-[3-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]propyl]-4-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxo-butanamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCC(=O)NCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C40H43ClFN7O7/c41-24-38(53)49-16-3-5-27-23-28(9-11-34(27)49)56-25-36(51)44-15-4-14-43-35(50)12-13-37(52)47-17-19-48(20-18-47)40(55)31-21-26(8-10-32(31)42)22-33-29-6-1-2-7-30(29)39(54)46-45-33/h1-2,6-11,21,23H,3-5,12-20,22,24-25H2,(H,43,50)(H,44,51)(H,46,54)/f/h43-44,46H
InChI_3D	1S/C40H43ClFN7O7/c41-24-38(53)49-16-3-5-27-23-28(9-11-34(27)49)56-25-36(51)44-15-4-14-43-35(50)12-13-37(52)47-17-19-48(20-18-47)40(55)31-21-26(8-10-32(31)42)22-33-29-6-1-2-7-30(29)39(54)46-45-33/h1-2,6-11,21,23H,3-5,12-20,22,24-25H2,(H,43,50)(H,44,51)(H,46,54)
AuxInfo	1/1/N:1,2,27,38,26,3,4,5,7,8,6,36,34,39,40,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,56,55,46,47,41,42,45,44,43,52,53,50,51,48,49,54/E:(17,18)(19,20)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;s14;s26;s27;;;s29;s30;s15s19;s22;s23;s24s34;s25;;s38;s38;d19;s20s41;s16s23s28;s21s29s30;s22s31s32;s24s39;s25s40;d20;d21;d22;d23;d24;d25;s17s37;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s40;s40;s42;s46;s47;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;18.8769,-8.8426,0;18.8695,-7.8337,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.1281,-7.8361,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.1286,-8.836,0;2.6036,-2.4989,0;18.0009,-9.343,0;17.9951,-7.3305,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;18.8681,-10.8506,0;11.0585,-4.3501,0;16.2574,-5.3354,0;16.2583,-9.3353,0;16.2527,-10.3434,0;17.1248,-10.8503,0;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;9.3236,-3.355,0;18.8666,-11.8506,0;10.191,-3.8526,0;17.1249,-5.8329,0;13.6579,-4.8428,0;12.7905,-4.3452,0;14.5254,-5.3403,0;3.4748,.0022,0;3.4735,1.0079,0;18.0029,-10.3492,0;5.8535,-4.37,0;7.5915,-3.3599,0;11.9231,-3.8477,0;15.3928,-5.8378,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;19.7349,-10.3519,0;11.0613,-5.3501,0;16.2546,-4.3354,0;17.9923,-6.3305,0;2.6032,-5.5093,0;18.865,-12.8506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;19.3103,-9.092,0;19.3015,-7.5819,0;1.3021,-4.2502,0;3.9037,-2.7459,0;16.6944,-7.5871,0;15.7655,-9.4198,0;16.0891,-8.8648,0;16.0799,-10.8126,0;15.7607,-10.2543,0;17.4445,-11.2347,0;16.802,-11.2322,0;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;9.5724,-2.9213,0;9.0748,-3.7887,0;18.3666,-11.8498,0;19.3666,-11.8513,0;9.9422,-4.2863,0;10.4398,-3.4189,0;17.3736,-5.3992,0;16.8761,-6.2667,0;13.9067,-4.409,0;13.4092,-5.2765,0;12.5417,-4.7789,0;13.0393,-3.9115,0;14.7741,-4.9066,0;14.2766,-5.774,0;3.9064,1.258,0;11.9216,-3.3477,0;15.3942,-6.3378,0;
Duplicates	CHEMBL5195815
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195815.sdf