CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193412 (2535909)

Formula C₄₂H₄₈ClFN₆O₆

MW 787.33

InChIKey GPQBXTHUVLRKEP-NZXRQGFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 20

Unbranched_Chain 9

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 4.7

logP 5.713

PSA 145.01

MR 224.594

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.43074

PM7_Total_Energy_ev -9428.99854

PM7_Electronic_Energy_ev -118486.13863

PM7_Dipole_Debye 9.7454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 648.52

PM7_COSMO_Volue_cubic_ang 959.34

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.1642066420664205

OPENEYE_Name 2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[9-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxo-nonyl]acetamide

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

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

InChI 1/C42H48ClFN6O6/c43-27-40(53)50-19-9-10-30-26-31(15-17-37(30)50)56-28-38(51)45-18-8-4-2-1-3-5-13-39(52)48-20-22-49(23-21-48)42(55)34-24-29(14-16-35(34)44)25-36-32-11-6-7-12-33(32)41(54)47-46-36/h6-7,11-12,14-17,24,26H,1-5,8-10,13,18-23,25,27-28H2,(H,45,51)(H,47,54)/f/h45,47H

InChI_3D 1S/C42H48ClFN6O6/c43-27-40(53)50-19-9-10-30-26-31(15-17-37(30)50)56-28-38(51)45-18-8-4-2-1-3-5-13-39(52)48-20-22-49(23-21-48)42(55)34-24-29(14-16-35(34)44)25-36-32-11-6-7-12-33(32)41(54)47-46-36/h6-7,11-12,14-17,24,26H,1-5,8-10,13,18-23,25,27-28H2,(H,45,51)(H,47,54)

AuxInfo 1/1/N:38,39,37,40,36,1,2,41,26,25,3,4,33,5,7,8,6,42,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,56,55,48,43,44,47,46,45,53,51,52,49,50,54/E:(20,21)(22,23)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;d19;s20s43;s16s23s27;s21s28s29;s22s30s31;s24s42;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;s40;s40;s41;s41;s42;s42;s44;s48;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;19.7472,-10.3401,0;19.7398,-9.3313,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.9983,-9.3336,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.9989,-10.3336,0;2.6036,-2.4989,0;18.8712,-10.8406,0;18.8654,-8.828,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;19.7384,-12.3481,0;17.1277,-6.8329,0;17.1286,-10.8328,0;17.1229,-11.841,0;17.995,-12.3478,0;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;19.7368,-13.3481,0;17.9951,-7.3305,0;10.191,-3.8526,0;11.0585,-4.3501,0;11.9259,-4.8477,0;12.7933,-5.3452,0;13.6608,-5.8428,0;14.5282,-6.3403,0;15.3956,-6.8378,0;3.4748,.0022,0;3.4735,1.0079,0;18.8731,-11.8468,0;5.8535,-4.37,0;7.5915,-3.3599,0;16.2631,-7.3354,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;20.6052,-11.8494,0;17.1249,-5.8329,0;18.8626,-7.828,0;2.6032,-5.5093,0;19.7353,-14.3481,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;20.1805,-10.5895,0;20.1717,-9.0794,0;1.3021,-4.2502,0;3.9037,-2.7459,0;17.5647,-9.0847,0;16.6358,-10.9173,0;16.9593,-10.3623,0;16.9501,-12.3102,0;16.6309,-11.7518,0;18.3148,-12.7323,0;17.6723,-12.7297,0;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;19.2368,-13.3473,0;20.2368,-13.3489,0;18.2439,-6.8968,0;17.7464,-7.7642,0;10.4398,-3.4189,0;9.9422,-4.2863,0;11.3072,-3.9164,0;10.8097,-4.7838,0;12.1747,-4.4139,0;11.6771,-5.2814,0;13.0421,-4.9115,0;12.5446,-5.7789,0;13.9095,-5.409,0;13.412,-6.2765,0;14.777,-5.9066,0;14.2794,-6.774,0;15.6444,-6.4041,0;15.1469,-7.2716,0;3.9064,1.258,0;16.2645,-7.8354,0;

Duplicates CHEMBL5193412

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.sdf

Formula	C₄₂H₄₈ClFN₆O₆
MW	787.33
InChIKey	GPQBXTHUVLRKEP-NZXRQGFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	20
Unbranched_Chain	9
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	4.7
logP	5.713
PSA	145.01
MR	224.594
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.43074
PM7_Total_Energy_ev	-9428.99854
PM7_Electronic_Energy_ev	-118486.13863
PM7_Dipole_Debye	9.7454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	648.52
PM7_COSMO_Volue_cubic_ang	959.34
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.1642066420664205
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[9-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxo-nonyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C42H48ClFN6O6/c43-27-40(53)50-19-9-10-30-26-31(15-17-37(30)50)56-28-38(51)45-18-8-4-2-1-3-5-13-39(52)48-20-22-49(23-21-48)42(55)34-24-29(14-16-35(34)44)25-36-32-11-6-7-12-33(32)41(54)47-46-36/h6-7,11-12,14-17,24,26H,1-5,8-10,13,18-23,25,27-28H2,(H,45,51)(H,47,54)/f/h45,47H
InChI_3D	1S/C42H48ClFN6O6/c43-27-40(53)50-19-9-10-30-26-31(15-17-37(30)50)56-28-38(51)45-18-8-4-2-1-3-5-13-39(52)48-20-22-49(23-21-48)42(55)34-24-29(14-16-35(34)44)25-36-32-11-6-7-12-33(32)41(54)47-46-36/h6-7,11-12,14-17,24,26H,1-5,8-10,13,18-23,25,27-28H2,(H,45,51)(H,47,54)
AuxInfo	1/1/N:38,39,37,40,36,1,2,41,26,25,3,4,33,5,7,8,6,42,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,56,55,48,43,44,47,46,45,53,51,52,49,50,54/E:(20,21)(22,23)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;d19;s20s43;s16s23s27;s21s28s29;s22s30s31;s24s42;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;s40;s40;s41;s41;s42;s42;s44;s48;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;19.7472,-10.3401,0;19.7398,-9.3313,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.9983,-9.3336,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.9989,-10.3336,0;2.6036,-2.4989,0;18.8712,-10.8406,0;18.8654,-8.828,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;19.7384,-12.3481,0;17.1277,-6.8329,0;17.1286,-10.8328,0;17.1229,-11.841,0;17.995,-12.3478,0;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;19.7368,-13.3481,0;17.9951,-7.3305,0;10.191,-3.8526,0;11.0585,-4.3501,0;11.9259,-4.8477,0;12.7933,-5.3452,0;13.6608,-5.8428,0;14.5282,-6.3403,0;15.3956,-6.8378,0;3.4748,.0022,0;3.4735,1.0079,0;18.8731,-11.8468,0;5.8535,-4.37,0;7.5915,-3.3599,0;16.2631,-7.3354,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;20.6052,-11.8494,0;17.1249,-5.8329,0;18.8626,-7.828,0;2.6032,-5.5093,0;19.7353,-14.3481,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;20.1805,-10.5895,0;20.1717,-9.0794,0;1.3021,-4.2502,0;3.9037,-2.7459,0;17.5647,-9.0847,0;16.6358,-10.9173,0;16.9593,-10.3623,0;16.9501,-12.3102,0;16.6309,-11.7518,0;18.3148,-12.7323,0;17.6723,-12.7297,0;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;19.2368,-13.3473,0;20.2368,-13.3489,0;18.2439,-6.8968,0;17.7464,-7.7642,0;10.4398,-3.4189,0;9.9422,-4.2863,0;11.3072,-3.9164,0;10.8097,-4.7838,0;12.1747,-4.4139,0;11.6771,-5.2814,0;13.0421,-4.9115,0;12.5446,-5.7789,0;13.9095,-5.409,0;13.412,-6.2765,0;14.777,-5.9066,0;14.2794,-6.774,0;15.6444,-6.4041,0;15.1469,-7.2716,0;3.9064,1.258,0;16.2645,-7.8354,0;
Duplicates	CHEMBL5193412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193412.sdf