CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188024 (2529965)

Formula C₄₁H₄₆ClFN₆O₆

MW 773.3

InChIKey SZXKUXLIUHVFGU-NKLPNJHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 19

Unbranched_Chain 8

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 4.21

logP 5.3229

PSA 145.01

MR 219.787

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.45

PM7_Total_Energy_ev -9278.73143

PM7_Electronic_Energy_ev -94988.14272

PM7_Dipole_Debye 3.80482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 776.07

PM7_COSMO_Volue_cubic_ang 903.48

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.0787846138183794

OPENEYE_Name 2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[8-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-8-oxo-octyl]acetamide

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

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

InChI 1/C41H46ClFN6O6/c42-26-39(52)49-18-8-9-29-25-30(14-16-36(29)49)55-27-37(50)44-17-7-3-1-2-4-12-38(51)47-19-21-48(22-20-47)41(54)33-23-28(13-15-34(33)43)24-35-31-10-5-6-11-32(31)40(53)46-45-35/h5-6,10-11,13-16,23,25H,1-4,7-9,12,17-22,24,26-27H2,(H,44,50)(H,46,53)/f/h44,46H

InChI_3D 1S/C41H46ClFN6O6/c42-26-39(52)49-18-8-9-29-25-30(14-16-36(29)49)55-27-37(50)44-17-7-3-1-2-4-12-38(51)47-19-21-48(22-20-47)41(54)33-23-28(13-15-34(33)43)24-35-31-10-5-6-11-32(31)40(53)46-45-35/h5-6,10-11,13-16,23,25H,1-4,7-9,12,17-22,24,26-27H2,(H,44,50)(H,46,53)

AuxInfo 1/1/N:38,37,39,36,1,2,40,26,25,3,4,33,5,7,8,6,41,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,55,54,47,42,43,46,45,44,52,50,51,48,49,53/E:(19,20)(21,22)/F:m/E:m/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d19;s20s42;s16s23s27;s21s28s29;s22s30s31;s24s41;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;s43;s47;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;18.8797,-9.8426,0;18.8724,-8.8337,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.1309,-8.8361,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.1315,-9.836,0;2.6036,-2.4989,0;18.0037,-10.343,0;17.998,-8.3305,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;18.8709,-11.8506,0;16.2603,-6.3354,0;16.2611,-10.3352,0;16.2555,-11.3434,0;17.1276,-11.8503,0;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;18.8694,-12.8506,0;17.1277,-6.8329,0;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;3.4748,.0022,0;3.4735,1.0079,0;18.0057,-11.3492,0;5.8535,-4.37,0;7.5915,-3.3599,0;15.3956,-6.8378,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;19.7377,-11.3519,0;16.2574,-5.3354,0;17.9951,-7.3305,0;2.6032,-5.5093,0;18.8678,-13.8506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;19.3131,-10.092,0;19.3043,-8.5819,0;1.3021,-4.2502,0;3.9037,-2.7459,0;16.6973,-8.5871,0;15.7683,-10.4198,0;16.0919,-9.8648,0;16.0827,-11.8126,0;15.7635,-11.2543,0;17.4473,-12.2347,0;16.8048,-12.2322,0;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;18.3694,-12.8498,0;19.3694,-12.8513,0;17.3765,-6.3992,0;16.8789,-7.2667,0;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;3.9064,1.258,0;15.3971,-7.3378,0;

Duplicates CHEMBL5188024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.sdf

Formula	C₄₁H₄₆ClFN₆O₆
MW	773.3
InChIKey	SZXKUXLIUHVFGU-NKLPNJHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	19
Unbranched_Chain	8
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	4.21
logP	5.3229
PSA	145.01
MR	219.787
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.45
PM7_Total_Energy_ev	-9278.73143
PM7_Electronic_Energy_ev	-94988.14272
PM7_Dipole_Debye	3.80482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	776.07
PM7_COSMO_Volue_cubic_ang	903.48
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.0787846138183794
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[8-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-8-oxo-octyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C41H46ClFN6O6/c42-26-39(52)49-18-8-9-29-25-30(14-16-36(29)49)55-27-37(50)44-17-7-3-1-2-4-12-38(51)47-19-21-48(22-20-47)41(54)33-23-28(13-15-34(33)43)24-35-31-10-5-6-11-32(31)40(53)46-45-35/h5-6,10-11,13-16,23,25H,1-4,7-9,12,17-22,24,26-27H2,(H,44,50)(H,46,53)/f/h44,46H
InChI_3D	1S/C41H46ClFN6O6/c42-26-39(52)49-18-8-9-29-25-30(14-16-36(29)49)55-27-37(50)44-17-7-3-1-2-4-12-38(51)47-19-21-48(22-20-47)41(54)33-23-28(13-15-34(33)43)24-35-31-10-5-6-11-32(31)40(53)46-45-35/h5-6,10-11,13-16,23,25H,1-4,7-9,12,17-22,24,26-27H2,(H,44,50)(H,46,53)
AuxInfo	1/1/N:38,37,39,36,1,2,40,26,25,3,4,33,5,7,8,6,41,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,55,54,47,42,43,46,45,44,52,50,51,48,49,53/E:(19,20)(21,22)/F:m/E:m/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d19;s20s42;s16s23s27;s21s28s29;s22s30s31;s24s41;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;s43;s47;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;18.8797,-9.8426,0;18.8724,-8.8337,0;1.7359,-4.0015,0;3.471,-2.9965,0;17.1309,-8.8361,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;17.1315,-9.836,0;2.6036,-2.4989,0;18.0037,-10.343,0;17.998,-8.3305,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;18.8709,-11.8506,0;16.2603,-6.3354,0;16.2611,-10.3352,0;16.2555,-11.3434,0;17.1276,-11.8503,0;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;18.8694,-12.8506,0;17.1277,-6.8329,0;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;3.4748,.0022,0;3.4735,1.0079,0;18.0057,-11.3492,0;5.8535,-4.37,0;7.5915,-3.3599,0;15.3956,-6.8378,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;19.7377,-11.3519,0;16.2574,-5.3354,0;17.9951,-7.3305,0;2.6032,-5.5093,0;18.8678,-13.8506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;19.3131,-10.092,0;19.3043,-8.5819,0;1.3021,-4.2502,0;3.9037,-2.7459,0;16.6973,-8.5871,0;15.7683,-10.4198,0;16.0919,-9.8648,0;16.0827,-11.8126,0;15.7635,-11.2543,0;17.4473,-12.2347,0;16.8048,-12.2322,0;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;18.3694,-12.8498,0;19.3694,-12.8513,0;17.3765,-6.3992,0;16.8789,-7.2667,0;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;3.9064,1.258,0;15.3971,-7.3378,0;
Duplicates	CHEMBL5188024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188024.sdf