CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185194 (2526956)

Formula C₄₅H₅₅FN₆O₆

MW 794.97

InChIKey GWAQNBNBLOAZGS-JZOHUPIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 118

Rotat_Bonds 22

Unbranched_Chain 11

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 3

XLogP3 0

XLogP 5.67

logP 6.6644

PSA 145.01

MR 234.219

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.99454

PM7_Total_Energy_ev -9625.38087

PM7_Electronic_Energy_ev -126048.74696

PM7_Dipole_Debye 11.07312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 665.98

PM7_COSMO_Volue_cubic_ang 1016.59

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.8455470085470087

OPENEYE_Name ~{N}-[11-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxo-undecyl]-2-[(1-propanoyl-3,4-dihydro-2~{H}-quinolin-6-yl)oxy]acetamide

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

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

InChI 1/C45H55FN6O6/c1-2-42(54)52-23-13-14-33-30-34(19-21-40(33)52)58-31-41(53)47-22-12-8-6-4-3-5-7-9-17-43(55)50-24-26-51(27-25-50)45(57)37-28-32(18-20-38(37)46)29-39-35-15-10-11-16-36(35)44(56)49-48-39/h10-11,15-16,18-21,28,30H,2-9,12-14,17,22-27,29,31H2,1H3,(H,47,53)(H,49,56)/f/h47,49H

InChI_3D 1S/C45H55FN6O6/c1-2-42(54)52-23-13-14-33-30-34(19-21-40(33)52)58-31-41(53)47-22-12-8-6-4-3-5-7-9-17-43(55)50-24-26-51(27-25-50)45(57)37-28-32(18-20-38(37)46)29-39-35-15-10-11-16-36(35)44(56)49-48-39/h10-11,15-16,18-21,28,30H,2-9,12-14,17,22-27,29,31H2,1H3,(H,47,53)(H,49,56)

AuxInfo 1/1/N:32,34,40,41,39,42,38,43,37,1,2,44,26,25,3,4,35,5,7,8,6,45,27,30,31,28,29,9,33,10,36,15,14,17,11,12,13,18,19,16,24,22,23,20,21,58,51,46,47,50,49,48,56,54,55,52,53,57/E:(24,25)(26,27)/F:m/E:m/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;;s15s19;s22s32;s23;s24;s35;s37;s38;s39;s40;s41;s42;s43;s44;d19;s20s46;s16s22s27;s21s28s29;s23s30s31;s24s45;d20;d21;d22;d23;d24;s17s36;s18;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;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;s47;s51;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;21.482,-11.3352,0;21.4747,-10.3264,0;1.7359,-4.0015,0;3.471,-2.9965,0;19.7332,-10.3287,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;19.7338,-11.3287,0;2.6036,-2.4989,0;20.606,-11.8357,0;20.6003,-9.8231,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;21.4732,-13.3432,0;8.4561,-2.8575,0;18.8626,-7.828,0;18.8634,-11.8279,0;18.8578,-12.8361,0;19.7299,-13.3429,0;5.8479,-3.37,0;6.7196,-4.8699,0;6.7169,-2.865,0;7.5886,-4.3649,0;21.4701,-15.3432,0;2.6037,-1.4989,0;21.4717,-14.3432,0;9.3236,-3.355,0;19.73,-8.3256,0;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;16.2631,-7.3354,0;17.1305,-7.8329,0;3.4748,.0022,0;3.4735,1.0079,0;20.608,-12.8419,0;5.8535,-4.37,0;7.5915,-3.3599,0;17.998,-8.3305,0;2.5985,2.5124,0;4.9917,-5.8724,0;22.34,-12.8445,0;8.4533,-1.8575,0;18.8597,-6.828,0;20.5974,-8.8231,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;21.9154,-11.5846,0;21.9066,-10.0745,0;1.3021,-4.2502,0;3.9037,-2.7459,0;19.2996,-10.0798,0;18.3706,-11.9124,0;18.6942,-11.3574,0;18.685,-13.3052,0;18.3658,-12.7469,0;20.0496,-13.7273,0;19.4071,-13.7248,0;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;20.9701,-15.3424,0;21.9701,-15.344,0;21.4694,-15.8432,0;2.1037,-1.4988,0;3.1037,-1.499,0;20.9717,-14.3424,0;21.9717,-14.344,0;9.5724,-2.9213,0;9.0748,-3.7887,0;19.9788,-7.8919,0;19.4812,-8.7593,0;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;16.5119,-6.9017,0;16.0143,-7.7691,0;17.3793,-7.3992,0;16.8817,-8.2667,0;3.9064,1.258,0;17.9994,-8.8305,0;

Duplicates CHEMBL5185194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.sdf

Formula	C₄₅H₅₅FN₆O₆
MW	794.97
InChIKey	GWAQNBNBLOAZGS-JZOHUPIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	118
Rotat_Bonds	22
Unbranched_Chain	11
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	3
XLogP3	0
XLogP	5.67
logP	6.6644
PSA	145.01
MR	234.219
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.99454
PM7_Total_Energy_ev	-9625.38087
PM7_Electronic_Energy_ev	-126048.74696
PM7_Dipole_Debye	11.07312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	665.98
PM7_COSMO_Volue_cubic_ang	1016.59
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.8455470085470087
OPENEYE_Name	~{N}-[11-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxo-undecyl]-2-[(1-propanoyl-3,4-dihydro-2~{H}-quinolin-6-yl)oxy]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CC)F
Canonical_SMILES	CCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C45H55FN6O6/c1-2-42(54)52-23-13-14-33-30-34(19-21-40(33)52)58-31-41(53)47-22-12-8-6-4-3-5-7-9-17-43(55)50-24-26-51(27-25-50)45(57)37-28-32(18-20-38(37)46)29-39-35-15-10-11-16-36(35)44(56)49-48-39/h10-11,15-16,18-21,28,30H,2-9,12-14,17,22-27,29,31H2,1H3,(H,47,53)(H,49,56)/f/h47,49H
InChI_3D	1S/C45H55FN6O6/c1-2-42(54)52-23-13-14-33-30-34(19-21-40(33)52)58-31-41(53)47-22-12-8-6-4-3-5-7-9-17-43(55)50-24-26-51(27-25-50)45(57)37-28-32(18-20-38(37)46)29-39-35-15-10-11-16-36(35)44(56)49-48-39/h10-11,15-16,18-21,28,30H,2-9,12-14,17,22-27,29,31H2,1H3,(H,47,53)(H,49,56)
AuxInfo	1/1/N:32,34,40,41,39,42,38,43,37,1,2,44,26,25,3,4,35,5,7,8,6,45,27,30,31,28,29,9,33,10,36,15,14,17,11,12,13,18,19,16,24,22,23,20,21,58,51,46,47,50,49,48,56,54,55,52,53,57/E:(24,25)(26,27)/F:m/E:m/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;s14;s25;s26;;;s28;s29;;s15s19;s22s32;s23;s24;s35;s37;s38;s39;s40;s41;s42;s43;s44;d19;s20s46;s16s22s27;s21s28s29;s23s30s31;s24s45;d20;d21;d22;d23;d24;s17s36;s18;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;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;s47;s51;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;21.482,-11.3352,0;21.4747,-10.3264,0;1.7359,-4.0015,0;3.471,-2.9965,0;19.7332,-10.3287,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;19.7338,-11.3287,0;2.6036,-2.4989,0;20.606,-11.8357,0;20.6003,-9.8231,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;21.4732,-13.3432,0;8.4561,-2.8575,0;18.8626,-7.828,0;18.8634,-11.8279,0;18.8578,-12.8361,0;19.7299,-13.3429,0;5.8479,-3.37,0;6.7196,-4.8699,0;6.7169,-2.865,0;7.5886,-4.3649,0;21.4701,-15.3432,0;2.6037,-1.4989,0;21.4717,-14.3432,0;9.3236,-3.355,0;19.73,-8.3256,0;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;16.2631,-7.3354,0;17.1305,-7.8329,0;3.4748,.0022,0;3.4735,1.0079,0;20.608,-12.8419,0;5.8535,-4.37,0;7.5915,-3.3599,0;17.998,-8.3305,0;2.5985,2.5124,0;4.9917,-5.8724,0;22.34,-12.8445,0;8.4533,-1.8575,0;18.8597,-6.828,0;20.5974,-8.8231,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;21.9154,-11.5846,0;21.9066,-10.0745,0;1.3021,-4.2502,0;3.9037,-2.7459,0;19.2996,-10.0798,0;18.3706,-11.9124,0;18.6942,-11.3574,0;18.685,-13.3052,0;18.3658,-12.7469,0;20.0496,-13.7273,0;19.4071,-13.7248,0;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;20.9701,-15.3424,0;21.9701,-15.344,0;21.4694,-15.8432,0;2.1037,-1.4988,0;3.1037,-1.499,0;20.9717,-14.3424,0;21.9717,-14.344,0;9.5724,-2.9213,0;9.0748,-3.7887,0;19.9788,-7.8919,0;19.4812,-8.7593,0;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;16.5119,-6.9017,0;16.0143,-7.7691,0;17.3793,-7.3992,0;16.8817,-8.2667,0;3.9064,1.258,0;17.9994,-8.8305,0;
Duplicates	CHEMBL5185194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185194.sdf