CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194059_p7 (2536629)

Formula C₃₈H₄₂ClFN₇O₆

MW 747.25

InChIKey MVULMXDVBGAGRT-SYNQIBPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.93

logP 3.5671

PSA 158.24

MR 209.13

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.79517

PM7_Total_Energy_ev -9035.90418

PM7_Electronic_Energy_ev -109399.69846

PM7_Dipole_Debye 23.44062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 598.88

PM7_COSMO_Volue_cubic_ang 892.17

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 6.75

PM7_Global_Hardness_ev 3.375

PM7_Global_Softness_ev 0.2962962962962963

PM7_Chemical_Potential_ev -6.831

PM7_Electronigativity_ev 6.831

PM7_Back_Donation_Energy_ev -0.84375

PM7_Electrophilicity_ev 6.912972

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

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

InChI 1/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/p+1/fC38H42ClFN7O6/h41-42,44-45H/q+1

InChI_3D 1S/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/p+1

AuxInfo 1/1/N:1,2,26,36,25,3,4,5,7,8,6,37,38,27,30,31,28,29,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,53,52,44,45,39,40,43,42,41,49,50,48,46,47,51/E:(15,16)(17,18)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;d19;s20s39;s16s22s27;s21s28s29;s30s31s34;s23s37;s24s38;d20;d21;d22;d23;d24;s17s35;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;s40;s44;s45;s43;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;11.57,7.7143,0;10.5781,7.53,0;1.7359,-4.0015,0;3.471,-2.9965,0;10.8861,5.816,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;11.8705,5.9921,0;2.6036,-2.4989,0;12.2165,6.9398,0;10.2362,6.5808,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;13.5483,8.0582,0;8.5198,-.7713,0;8.5771,4.5199,0;12.5147,5.2229,0;13.5082,5.3943,0;13.8541,6.3419,0;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;14.5331,8.2322,0;8.1822,-1.7126,0;8.9147,5.4612,0;8.5485,1.8743,0;8.2109,.933,0;8.886,2.8156,0;3.4748,.0022,0;3.4735,1.0079,0;13.2067,7.1184,0;5.8535,-4.37,0;7.5915,-3.3599,0;7.8734,-.0084,0;9.2235,3.7569,0;2.5985,2.5124,0;4.9917,-5.8724,0;12.9053,8.824,0;9.5038,-.593,0;7.5931,4.3415,0;9.2522,6.4025,0;2.6032,-5.5093,0;15.5178,8.4062,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;11.7395,8.1847,0;10.2543,7.911,0;1.3021,-4.2502,0;3.9037,-2.7459,0;10.7172,5.3454,0;12.6844,4.7526,0;12.0812,4.9737,0;14.0004,5.3066,0;13.5068,4.8943,0;14.1764,6.7241,0;14.2867,6.0911,0;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;14.6201,7.7398,0;14.4461,8.7246,0;8.6529,-1.8814,0;7.7116,-1.5439,0;8.444,5.6299,0;9.3853,5.2924,0;8.0778,2.043,0;9.0191,1.7055,0;8.6816,.7642,0;7.7403,1.1017,0;8.4153,2.9843,0;9.3567,2.6468,0;3.9064,1.258,0;7.3814,-.0975,0;9.7155,3.8461,0;8.084,-3.4463,0;

Duplicates CHEMBL5194059_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.sdf

Formula	C₃₈H₄₂ClFN₇O₆
MW	747.25
InChIKey	MVULMXDVBGAGRT-SYNQIBPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.93
logP	3.5671
PSA	158.24
MR	209.13
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.79517
PM7_Total_Energy_ev	-9035.90418
PM7_Electronic_Energy_ev	-109399.69846
PM7_Dipole_Debye	23.44062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	598.88
PM7_COSMO_Volue_cubic_ang	892.17
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	6.75
PM7_Global_Hardness_ev	3.375
PM7_Global_Softness_ev	0.2962962962962963
PM7_Chemical_Potential_ev	-6.831
PM7_Electronigativity_ev	6.831
PM7_Back_Donation_Energy_ev	-0.84375
PM7_Electrophilicity_ev	6.912972
OPENEYE_Name	~{N}-[3-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]propyl]-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)NCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCNC(=O)C[NH+]1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/p+1/fC38H42ClFN7O6/h41-42,44-45H/q+1
InChI_3D	1S/C38H41ClFN7O6/c39-22-36(50)47-14-3-5-26-21-27(9-11-33(26)47)53-24-35(49)42-13-4-12-41-34(48)23-45-15-17-46(18-16-45)38(52)30-19-25(8-10-31(30)40)20-32-28-6-1-2-7-29(28)37(51)44-43-32/h1-2,6-11,19,21H,3-5,12-18,20,22-24H2,(H,41,48)(H,42,49)(H,44,51)/p+1
AuxInfo	1/1/N:1,2,26,36,25,3,4,5,7,8,6,37,38,27,30,31,28,29,9,32,10,33,34,35,15,14,17,11,12,13,18,19,16,23,24,22,20,21,53,52,44,45,39,40,43,42,41,49,50,48,46,47,51/E:(15,16)(17,18)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;d19;s20s39;s16s22s27;s21s28s29;s30s31s34;s23s37;s24s38;d20;d21;d22;d23;d24;s17s35;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;s40;s44;s45;s43;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;11.57,7.7143,0;10.5781,7.53,0;1.7359,-4.0015,0;3.471,-2.9965,0;10.8861,5.816,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;11.8705,5.9921,0;2.6036,-2.4989,0;12.2165,6.9398,0;10.2362,6.5808,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;13.5483,8.0582,0;8.5198,-.7713,0;8.5771,4.5199,0;12.5147,5.2229,0;13.5082,5.3943,0;13.8541,6.3419,0;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;14.5331,8.2322,0;8.1822,-1.7126,0;8.9147,5.4612,0;8.5485,1.8743,0;8.2109,.933,0;8.886,2.8156,0;3.4748,.0022,0;3.4735,1.0079,0;13.2067,7.1184,0;5.8535,-4.37,0;7.5915,-3.3599,0;7.8734,-.0084,0;9.2235,3.7569,0;2.5985,2.5124,0;4.9917,-5.8724,0;12.9053,8.824,0;9.5038,-.593,0;7.5931,4.3415,0;9.2522,6.4025,0;2.6032,-5.5093,0;15.5178,8.4062,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;11.7395,8.1847,0;10.2543,7.911,0;1.3021,-4.2502,0;3.9037,-2.7459,0;10.7172,5.3454,0;12.6844,4.7526,0;12.0812,4.9737,0;14.0004,5.3066,0;13.5068,4.8943,0;14.1764,6.7241,0;14.2867,6.0911,0;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;14.6201,7.7398,0;14.4461,8.7246,0;8.6529,-1.8814,0;7.7116,-1.5439,0;8.444,5.6299,0;9.3853,5.2924,0;8.0778,2.043,0;9.0191,1.7055,0;8.6816,.7642,0;7.7403,1.1017,0;8.4153,2.9843,0;9.3567,2.6468,0;3.9064,1.258,0;7.3814,-.0975,0;9.7155,3.8461,0;8.084,-3.4463,0;
Duplicates	CHEMBL5194059_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194059_p7.sdf