CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189998_p7 (2532160)

Formula C₃₉H₄₄ClFN₇O₇

MW 777.27

InChIKey IJWPQVGIHHTRNX-FPYBNPQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.18

logP 3.1936

PSA 167.47

MR 215.022

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.1138

PM7_Total_Energy_ev -9481.15952

PM7_Electronic_Energy_ev -120978.03056

PM7_Dipole_Debye 6.10629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev -3.315

PM7_COSMO_Area_square_ang 591.61

PM7_COSMO_Volue_cubic_ang 923.54

PM7_Electron_Affinity_ev 3.315

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -7.084

PM7_Electronigativity_ev 7.084

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 6.657343592464845

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC[NH+](CC4)CC(=O)NCCOCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCNC(=O)C[NH+]1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C39H43ClFN7O7/c40-23-37(51)48-13-3-4-27-22-28(8-10-34(27)48)55-25-36(50)43-12-19-54-18-11-42-35(49)24-46-14-16-47(17-15-46)39(53)31-20-26(7-9-32(31)41)21-33-29-5-1-2-6-30(29)38(52)45-44-33/h1-2,5-10,20,22H,3-4,11-19,21,23-25H2,(H,42,49)(H,43,50)(H,45,52)/p+1/fC39H44ClFN7O7/h42-43,45-46H/q+1

InChI_3D 1S/C39H43ClFN7O7/c40-23-37(51)48-13-3-4-27-22-28(8-10-34(27)48)55-25-36(50)43-12-19-54-18-11-42-35(49)24-46-14-16-47(17-15-46)39(53)31-20-26(7-9-32(31)41)21-33-29-5-1-2-6-30(29)38(52)45-44-33/h1-2,5-10,20,22H,3-4,11-19,21,23-25H2,(H,42,49)(H,43,50)(H,45,52)/p+1

AuxInfo 1/1/N:1,2,26,25,3,4,5,7,8,6,36,37,27,30,31,28,29,38,39,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,55,54,45,46,40,41,44,43,42,50,51,49,47,48,53,52/E:(14,15)(16,17)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s36;s37;d19;s20s40;s16s22s27;s21s28s29;s30s31s34;s23s36;s24s37;d20;d21;d22;d23;d24;s17s35;s38s39;s18;s33;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;s41;s45;s46;s44;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;12.2451,9.597,0;11.2532,9.4126,0;1.7359,-4.0015,0;3.471,-2.9965,0;11.5612,7.6986,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;12.5456,7.8747,0;2.6036,-2.4989,0;12.8915,8.8224,0;10.9113,8.4634,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;14.2234,9.9408,0;8.5198,-.7713,0;9.2522,6.4025,0;13.1898,7.1055,0;14.1833,7.2769,0;14.5292,8.2245,0;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;15.2082,10.1148,0;8.1822,-1.7126,0;9.5898,7.3438,0;8.2109,.933,0;9.5611,4.6982,0;8.5485,1.8743,0;9.2235,3.7569,0;3.4748,.0022,0;3.4735,1.0079,0;13.8818,9.001,0;5.8535,-4.37,0;7.5915,-3.3599,0;7.8734,-.0084,0;9.8986,5.6395,0;2.5985,2.5124,0;4.9917,-5.8724,0;13.5804,10.7066,0;9.5038,-.593,0;8.2682,6.2241,0;9.9273,8.2851,0;8.886,2.8156,0;2.6032,-5.5093,0;16.1929,10.2888,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;12.4146,10.0674,0;10.9294,9.7936,0;1.3021,-4.2502,0;3.9037,-2.7459,0;11.3923,7.228,0;13.3595,6.6352,0;12.7563,6.8563,0;14.6755,7.1892,0;14.1819,6.7769,0;14.8515,8.6067,0;14.9618,7.9737,0;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;15.2952,9.6224,0;15.1212,10.6072,0;8.6529,-1.8814,0;7.7116,-1.5439,0;9.1191,7.5126,0;10.0604,7.175,0;8.6816,.7642,0;7.7403,1.1017,0;9.0904,4.867,0;10.0317,4.5294,0;8.0778,2.043,0;9.0191,1.7055,0;9.6942,3.5881,0;8.7529,3.9257,0;3.9064,1.258,0;7.3814,-.0975,0;10.3906,5.7287,0;8.084,-3.4463,0;

Duplicates CHEMBL5189998_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.sdf

Formula	C₃₉H₄₄ClFN₇O₇
MW	777.27
InChIKey	IJWPQVGIHHTRNX-FPYBNPQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.18
logP	3.1936
PSA	167.47
MR	215.022
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.1138
PM7_Total_Energy_ev	-9481.15952
PM7_Electronic_Energy_ev	-120978.03056
PM7_Dipole_Debye	6.10629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	-3.315
PM7_COSMO_Area_square_ang	591.61
PM7_COSMO_Volue_cubic_ang	923.54
PM7_Electron_Affinity_ev	3.315
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-7.084
PM7_Electronigativity_ev	7.084
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	6.657343592464845
OPENEYE_Name	~{N}-[2-[2-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]ethoxy]ethyl]-2-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-ium-1-yl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC[NH+](CC4)CC(=O)NCCOCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCNC(=O)C[NH+]1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C39H43ClFN7O7/c40-23-37(51)48-13-3-4-27-22-28(8-10-34(27)48)55-25-36(50)43-12-19-54-18-11-42-35(49)24-46-14-16-47(17-15-46)39(53)31-20-26(7-9-32(31)41)21-33-29-5-1-2-6-30(29)38(52)45-44-33/h1-2,5-10,20,22H,3-4,11-19,21,23-25H2,(H,42,49)(H,43,50)(H,45,52)/p+1/fC39H44ClFN7O7/h42-43,45-46H/q+1
InChI_3D	1S/C39H43ClFN7O7/c40-23-37(51)48-13-3-4-27-22-28(8-10-34(27)48)55-25-36(50)43-12-19-54-18-11-42-35(49)24-46-14-16-47(17-15-46)39(53)31-20-26(7-9-32(31)41)21-33-29-5-1-2-6-30(29)38(52)45-44-33/h1-2,5-10,20,22H,3-4,11-19,21,23-25H2,(H,42,49)(H,43,50)(H,45,52)/p+1
AuxInfo	1/1/N:1,2,26,25,3,4,5,7,8,6,36,37,27,30,31,28,29,38,39,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,55,54,45,46,40,41,44,43,42,50,51,49,47,48,53,52/E:(14,15)(16,17)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s36;s37;d19;s20s40;s16s22s27;s21s28s29;s30s31s34;s23s36;s24s37;d20;d21;d22;d23;d24;s17s35;s38s39;s18;s33;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;s41;s45;s46;s44;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;12.2451,9.597,0;11.2532,9.4126,0;1.7359,-4.0015,0;3.471,-2.9965,0;11.5612,7.6986,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;12.5456,7.8747,0;2.6036,-2.4989,0;12.8915,8.8224,0;10.9113,8.4634,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;14.2234,9.9408,0;8.5198,-.7713,0;9.2522,6.4025,0;13.1898,7.1055,0;14.1833,7.2769,0;14.5292,8.2245,0;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;15.2082,10.1148,0;8.1822,-1.7126,0;9.5898,7.3438,0;8.2109,.933,0;9.5611,4.6982,0;8.5485,1.8743,0;9.2235,3.7569,0;3.4748,.0022,0;3.4735,1.0079,0;13.8818,9.001,0;5.8535,-4.37,0;7.5915,-3.3599,0;7.8734,-.0084,0;9.8986,5.6395,0;2.5985,2.5124,0;4.9917,-5.8724,0;13.5804,10.7066,0;9.5038,-.593,0;8.2682,6.2241,0;9.9273,8.2851,0;8.886,2.8156,0;2.6032,-5.5093,0;16.1929,10.2888,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;12.4146,10.0674,0;10.9294,9.7936,0;1.3021,-4.2502,0;3.9037,-2.7459,0;11.3923,7.228,0;13.3595,6.6352,0;12.7563,6.8563,0;14.6755,7.1892,0;14.1819,6.7769,0;14.8515,8.6067,0;14.9618,7.9737,0;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;15.2952,9.6224,0;15.1212,10.6072,0;8.6529,-1.8814,0;7.7116,-1.5439,0;9.1191,7.5126,0;10.0604,7.175,0;8.6816,.7642,0;7.7403,1.1017,0;9.0904,4.867,0;10.0317,4.5294,0;8.0778,2.043,0;9.0191,1.7055,0;9.6942,3.5881,0;8.7529,3.9257,0;3.9064,1.258,0;7.3814,-.0975,0;10.3906,5.7287,0;8.084,-3.4463,0;
Duplicates	CHEMBL5189998_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p7.sdf