CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189998_p0 (2532159)

Formula C₃₉H₄₃ClFN₇O₇

MW 776.26

InChIKey IJWPQVGIHHTRNX-FJYCHGNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.18

logP 2.9794

PSA 166.27

MR 214.06

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.41902

PM7_Total_Energy_ev -9473.05222

PM7_Electronic_Energy_ev -119545.53465

PM7_Dipole_Debye 6.85314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 587.21

PM7_COSMO_Volue_cubic_ang 923.05

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.58960322997416

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-yl]acetamide

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

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCNC(=O)CN1CCN(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)/f/h42-43,45H

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)

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:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-13.6413,3.1785,0;-12.7638,3.6763,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.8955,2.1668,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7619,1.6675,0;2.6036,-2.4989,0;-13.6369,2.1696,0;-11.8909,3.1705,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-15.3761,2.1673,0;-4.1136,-2.3534,0;-9.2944,2.6625,0;-12.7593,.6641,0;-13.6297,.1554,0;-14.5046,.6574,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-16.2415,1.6661,0;-3.2491,-2.8561,0;-10.1589,3.1651,0;-4.975,-.8508,0;-8.433,1.1598,0;-5.8395,-.3481,0;-7.5685,.6572,0;3.4748,.0022,0;3.4735,1.0079,0;-14.5094,1.6684,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.1105,-1.3534,0;-9.2974,1.6625,0;2.5985,2.5124,0;.2146,-5.8718,0;-15.3774,3.1673,0;-4.9811,-2.8508,0;-8.4268,3.1598,0;-11.0233,3.6678,0;-6.704,.1545,0;2.6032,-5.5093,0;-17.1068,1.165,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.0739,3.4292,0;-12.7615,4.1763,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.4631,1.9156,0;-12.5862,.1951,0;-12.2672,.7527,0;-13.9497,-.2288,0;-13.3066,-.2262,0;-14.9973,.7422,0;-14.674,.187,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;-15.9909,1.2334,0;-16.492,2.0988,0;-3.5004,-3.2883,0;-2.9978,-2.4238,0;-9.9075,3.5974,0;-10.4102,2.7329,0;-5.2263,-1.283,0;-4.7237,-.4185,0;-8.1816,1.5921,0;-8.6843,.7276,0;-5.5882,.0841,0;-6.0908,-.7804,0;-7.8198,.2249,0;-7.3171,1.0894,0;3.9064,1.258,0;-3.6767,-1.1048,0;-9.7312,1.4138,0;

Duplicates CHEMBL5189998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.sdf

Formula	C₃₉H₄₃ClFN₇O₇
MW	776.26
InChIKey	IJWPQVGIHHTRNX-FJYCHGNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.18
logP	2.9794
PSA	166.27
MR	214.06
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.41902
PM7_Total_Energy_ev	-9473.05222
PM7_Electronic_Energy_ev	-119545.53465
PM7_Dipole_Debye	6.85314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	587.21
PM7_COSMO_Volue_cubic_ang	923.05
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.58960322997416
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-yl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(=O)NCCOCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCOCCNC(=O)CN1CCN(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)/f/h42-43,45H
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)
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:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-13.6413,3.1785,0;-12.7638,3.6763,0;3.4709,-4.0017,0;1.736,-2.9963,0;-11.8955,2.1668,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7619,1.6675,0;2.6036,-2.4989,0;-13.6369,2.1696,0;-11.8909,3.1705,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-15.3761,2.1673,0;-4.1136,-2.3534,0;-9.2944,2.6625,0;-12.7593,.6641,0;-13.6297,.1554,0;-14.5046,.6574,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-16.2415,1.6661,0;-3.2491,-2.8561,0;-10.1589,3.1651,0;-4.975,-.8508,0;-8.433,1.1598,0;-5.8395,-.3481,0;-7.5685,.6572,0;3.4748,.0022,0;3.4735,1.0079,0;-14.5094,1.6684,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-4.1105,-1.3534,0;-9.2974,1.6625,0;2.5985,2.5124,0;.2146,-5.8718,0;-15.3774,3.1673,0;-4.9811,-2.8508,0;-8.4268,3.1598,0;-11.0233,3.6678,0;-6.704,.1545,0;2.6032,-5.5093,0;-17.1068,1.165,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.0739,3.4292,0;-12.7615,4.1763,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-11.4631,1.9156,0;-12.5862,.1951,0;-12.2672,.7527,0;-13.9497,-.2288,0;-13.3066,-.2262,0;-14.9973,.7422,0;-14.674,.187,0;-.149,-3.4585,0;-.4681,-2.9,0;-1.8352,-5.2513,0;-1.1921,-5.2523,0;-1.1866,-2.4826,0;-1.8286,-2.4788,0;-2.8744,-4.2773,0;-2.5534,-4.8334,0;2.1037,-1.4988,0;3.1037,-1.499,0;-15.9909,1.2334,0;-16.492,2.0988,0;-3.5004,-3.2883,0;-2.9978,-2.4238,0;-9.9075,3.5974,0;-10.4102,2.7329,0;-5.2263,-1.283,0;-4.7237,-.4185,0;-8.1816,1.5921,0;-8.6843,.7276,0;-5.5882,.0841,0;-6.0908,-.7804,0;-7.8198,.2249,0;-7.3171,1.0894,0;3.9064,1.258,0;-3.6767,-1.1048,0;-9.7312,1.4138,0;
Duplicates	CHEMBL5189998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189998_p0.sdf