CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196754 (2539578)

Formula C₄₂H₄₇ClFN₇O₇

MW 816.33

InChIKey KWDLXWVEWMIHIQ-FEKXFPPFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 21

Unbranched_Chain 7

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 2.43

logP 4.4399

PSA 174.11

MR 227.596

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.66917

PM7_Total_Energy_ev -9897.08077

PM7_Electronic_Energy_ev -131969.99962

PM7_Dipole_Debye 5.55611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 605.4

PM7_COSMO_Volue_cubic_ang 1006.1

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.7706777351635044

OPENEYE_Name ~{N}-[5-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]pentyl]-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)NCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F

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

InChI 1/C42H47ClFN7O7/c43-26-40(55)51-18-6-7-29-25-30(11-13-36(29)51)58-27-38(53)46-17-5-1-4-16-45-37(52)14-15-39(54)49-19-21-50(22-20-49)42(57)33-23-28(10-12-34(33)44)24-35-31-8-2-3-9-32(31)41(56)48-47-35/h2-3,8-13,23,25H,1,4-7,14-22,24,26-27H2,(H,45,52)(H,46,53)(H,48,56)/f/h45-46,48H

InChI_3D 1S/C42H47ClFN7O7/c43-26-40(55)51-18-6-7-29-25-30(11-13-36(29)51)58-27-38(53)46-17-5-1-4-16-45-37(52)14-15-39(54)49-19-21-50(22-20-49)42(57)33-23-28(10-12-34(33)44)24-35-31-8-2-3-9-32(31)41(56)48-47-35/h2-3,8-13,23,25H,1,4-7,14-22,24,26-27H2,(H,45,52)(H,46,53)(H,48,56)

AuxInfo 1/1/N:38,1,2,39,40,27,26,3,4,5,7,8,6,36,34,41,42,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,58,57,48,49,43,44,47,46,45,54,55,52,53,50,51,56/E:(19,20)(21,22)/F:m/E:m/rA:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;d19;s20s43;s16s23s28;s21s29s30;s22s31s32;s24s41;s25s42;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;s41;s41;s42;s42;s44;s48;s49;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;20.6118,-9.8377,0;20.6044,-8.8288,0;1.7359,-4.0015,0;3.471,-2.9965,0;18.8629,-8.8312,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;18.8635,-9.8311,0;2.6036,-2.4989,0;19.7358,-10.3381,0;19.73,-8.3256,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;20.603,-11.8456,0;11.0585,-4.3501,0;17.9923,-6.3305,0;17.9932,-10.3303,0;17.9875,-11.3385,0;18.8596,-11.8454,0;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;20.6014,-12.8456,0;10.191,-3.8526,0;18.8597,-6.828,0;14.5254,-5.3403,0;13.6579,-4.8428,0;15.3928,-5.8378,0;12.7905,-4.3452,0;16.2603,-6.3354,0;3.4748,.0022,0;3.4735,1.0079,0;19.7377,-11.3443,0;5.8535,-4.37,0;7.5915,-3.3599,0;11.9231,-3.8477,0;17.1277,-6.8329,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;21.4698,-11.347,0;11.0613,-5.3501,0;17.9895,-5.3305,0;19.7272,-7.3256,0;2.6032,-5.5093,0;20.5999,-13.8456,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;21.0451,-10.0871,0;21.0363,-8.577,0;1.3021,-4.2502,0;3.9037,-2.7459,0;18.4293,-8.5822,0;17.5004,-10.4149,0;17.8239,-9.8599,0;17.8147,-11.8077,0;17.4955,-11.2494,0;19.1794,-12.2298,0;18.5369,-12.2273,0;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;20.1014,-12.8449,0;21.1014,-12.8464,0;9.9422,-4.2863,0;10.4398,-3.4189,0;19.1085,-6.3943,0;18.611,-7.2618,0;14.7741,-4.9066,0;14.2766,-5.774,0;13.4092,-5.2765,0;13.9067,-4.409,0;15.6416,-5.4041,0;15.144,-6.2716,0;12.5417,-4.7789,0;13.0393,-3.9115,0;16.509,-5.9017,0;16.0115,-6.7691,0;3.9064,1.258,0;11.9216,-3.3477,0;17.1291,-7.3329,0;

Duplicates CHEMBL5196754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.sdf

Formula	C₄₂H₄₇ClFN₇O₇
MW	816.33
InChIKey	KWDLXWVEWMIHIQ-FEKXFPPFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	21
Unbranched_Chain	7
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	2.43
logP	4.4399
PSA	174.11
MR	227.596
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.66917
PM7_Total_Energy_ev	-9897.08077
PM7_Electronic_Energy_ev	-131969.99962
PM7_Dipole_Debye	5.55611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	605.4
PM7_COSMO_Volue_cubic_ang	1006.1
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.7706777351635044
OPENEYE_Name	~{N}-[5-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]pentyl]-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)NCCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C42H47ClFN7O7/c43-26-40(55)51-18-6-7-29-25-30(11-13-36(29)51)58-27-38(53)46-17-5-1-4-16-45-37(52)14-15-39(54)49-19-21-50(22-20-49)42(57)33-23-28(10-12-34(33)44)24-35-31-8-2-3-9-32(31)41(56)48-47-35/h2-3,8-13,23,25H,1,4-7,14-22,24,26-27H2,(H,45,52)(H,46,53)(H,48,56)/f/h45-46,48H
InChI_3D	1S/C42H47ClFN7O7/c43-26-40(55)51-18-6-7-29-25-30(11-13-36(29)51)58-27-38(53)46-17-5-1-4-16-45-37(52)14-15-39(54)49-19-21-50(22-20-49)42(57)33-23-28(10-12-34(33)44)24-35-31-8-2-3-9-32(31)41(56)48-47-35/h2-3,8-13,23,25H,1,4-7,14-22,24,26-27H2,(H,45,52)(H,46,53)(H,48,56)
AuxInfo	1/1/N:38,1,2,39,40,27,26,3,4,5,7,8,6,36,34,41,42,28,31,32,29,30,9,33,10,35,37,15,14,17,11,12,13,18,19,16,24,25,22,23,20,21,58,57,48,49,43,44,47,46,45,54,55,52,53,50,51,56/E:(19,20)(21,22)/F:m/E:m/rA:105nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;d19;s20s43;s16s23s28;s21s29s30;s22s31s32;s24s41;s25s42;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;s41;s41;s42;s42;s44;s48;s49;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;20.6118,-9.8377,0;20.6044,-8.8288,0;1.7359,-4.0015,0;3.471,-2.9965,0;18.8629,-8.8312,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;18.8635,-9.8311,0;2.6036,-2.4989,0;19.7358,-10.3381,0;19.73,-8.3256,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;8.4561,-2.8575,0;20.603,-11.8456,0;11.0585,-4.3501,0;17.9923,-6.3305,0;17.9932,-10.3303,0;17.9875,-11.3385,0;18.8596,-11.8454,0;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;20.6014,-12.8456,0;10.191,-3.8526,0;18.8597,-6.828,0;14.5254,-5.3403,0;13.6579,-4.8428,0;15.3928,-5.8378,0;12.7905,-4.3452,0;16.2603,-6.3354,0;3.4748,.0022,0;3.4735,1.0079,0;19.7377,-11.3443,0;5.8535,-4.37,0;7.5915,-3.3599,0;11.9231,-3.8477,0;17.1277,-6.8329,0;2.5985,2.5124,0;4.9917,-5.8724,0;8.4533,-1.8575,0;21.4698,-11.347,0;11.0613,-5.3501,0;17.9895,-5.3305,0;19.7272,-7.3256,0;2.6032,-5.5093,0;20.5999,-13.8456,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;21.0451,-10.0871,0;21.0363,-8.577,0;1.3021,-4.2502,0;3.9037,-2.7459,0;18.4293,-8.5822,0;17.5004,-10.4149,0;17.8239,-9.8599,0;17.8147,-11.8077,0;17.4955,-11.2494,0;19.1794,-12.2298,0;18.5369,-12.2273,0;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;20.1014,-12.8449,0;21.1014,-12.8464,0;9.9422,-4.2863,0;10.4398,-3.4189,0;19.1085,-6.3943,0;18.611,-7.2618,0;14.7741,-4.9066,0;14.2766,-5.774,0;13.4092,-5.2765,0;13.9067,-4.409,0;15.6416,-5.4041,0;15.144,-6.2716,0;12.5417,-4.7789,0;13.0393,-3.9115,0;16.509,-5.9017,0;16.0115,-6.7691,0;3.9064,1.258,0;11.9216,-3.3477,0;17.1291,-7.3329,0;
Duplicates	CHEMBL5196754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196754.sdf