CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188527 (2530513)

Formula C₄₂H₄₆ClFN₈O₈

MW 845.33

InChIKey AZUMJTVPYJDVMX-QHRWVFNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 16

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.58

logP 4.1503

PSA 206.34

MR 230.986

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.43588

PM7_Total_Energy_ev -10364.85086

PM7_Electronic_Energy_ev -138068.89782

PM7_Dipole_Debye 7.93674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 629.07

PM7_COSMO_Volue_cubic_ang 1008.53

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 3.2231409544950056

OPENEYE_Name 4-[[3-[4-[4-[4-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]butylamino]-4-oxo-butanoyl]piperazine-1-carbonyl]-4-fluoro-phenyl]methyl]-1-oxo-phthalazine-2-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)C(=O)N)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCC(=O)NCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F

Canonical_SMILES ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1nn(C(=O)N)c(=O)c2c1cccc2

InChI 1/C42H46ClFN8O8/c43-25-39(56)51-17-5-6-28-24-29(10-12-35(28)51)60-26-37(54)47-16-4-3-15-46-36(53)13-14-38(55)49-18-20-50(21-19-49)40(57)32-22-27(9-11-33(32)44)23-34-30-7-1-2-8-31(30)41(58)52(48-34)42(45)59/h1-2,7-12,22,24H,3-6,13-21,23,25-26H2,(H2,45,59)(H,46,53)(H,47,54)/f/h46-47H,45H2

InChI_3D 1S/C42H46ClFN8O8/c43-25-39(56)51-17-5-6-28-24-29(10-12-35(28)51)60-26-37(54)47-16-4-3-15-46-36(53)13-14-38(55)49-18-20-50(21-19-49)40(57)32-22-27(9-11-33(32)44)23-34-30-7-1-2-8-31(30)41(58)52(48-34)42(45)59/h1-2,7-12,22,24H,3-6,13-21,23,25-26H2,(H2,45,59)(H,46,53)(H,47,54)

AuxInfo 1/1/N:1,2,39,40,28,27,3,4,5,7,8,6,37,35,41,42,29,32,33,30,31,9,34,10,36,38,15,14,17,11,12,13,18,19,16,24,25,22,23,21,20,26,60,59,48,49,50,43,47,46,44,45,55,56,53,54,52,51,57,58/E:(18,19)(20,21)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;;s14;s27;s28;;;s30;s31;s15s19;s22;s23;s24s35;s25;;s39;s39;s40;d19;s16s23s29;s20s26s43;s21s30s31;s22s32s33;s26;s24s41;s25s42;d20;d21;d22;d23;d24;d25;d26;s17s38;s18;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s48;s48;s49;s50;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-14.5388,-9.3361,0;-14.5312,-8.3272,0;3.4709,-4.0017,0;1.736,-2.9963,0;-12.7898,-8.33,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7906,-9.3299,0;2.6036,-2.4989,0;-13.663,-9.8367,0;-13.6567,-7.8242,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-14.5305,-11.344,0;-5.8518,-4.3481,0;-11.9185,-5.8295,0;4.9888,1.8833,0;-11.9204,-9.8294,0;-11.915,-10.8375,0;-12.7872,-11.3442,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-14.5292,-12.344,0;-4.9842,-3.8508,0;-12.7861,-6.3268,0;-8.4514,-4.8401,0;-9.3189,-5.3375,0;-7.5838,-4.3428,0;-10.1865,-5.8348,0;3.4748,.0022,0;-13.6652,-10.8429,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;4.9885,2.8833,0;-6.7163,-3.8455,0;-11.054,-6.3322,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-15.3972,-10.8452,0;-5.8548,-5.3481,0;-11.9155,-4.8295,0;5.855,1.3835,0;-13.6536,-6.8242,0;2.6032,-5.5093,0;-14.5279,-13.344,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.9722,-9.5854,0;-14.9631,-8.0753,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-12.3561,-8.0811,0;-11.4276,-9.914,0;-11.751,-9.3589,0;-11.7423,-11.3068,0;-11.4229,-10.7485,0;-13.107,-11.7285,0;-12.4645,-11.7261,0;-.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;-4.3653,-2.9197,0;-3.868,-3.7872,0;-14.0292,-12.3434,0;-15.0292,-12.3447,0;-4.7355,-4.2846,0;-5.2329,-3.417,0;-13.0347,-5.8931,0;-12.5374,-6.7606,0;-8.2027,-5.2739,0;-8.7,-4.4064,0;-9.5676,-4.9037,0;-9.0703,-5.7713,0;-7.3351,-4.7766,0;-7.8325,-3.909,0;-10.4351,-5.401,0;-9.9378,-6.2686,0;4.5555,3.1332,0;5.4215,3.1334,0;-6.7147,-3.3455,0;-11.0556,-6.8322,0;

Duplicates CHEMBL5188527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.sdf

Formula	C₄₂H₄₆ClFN₈O₈
MW	845.33
InChIKey	AZUMJTVPYJDVMX-QHRWVFNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	16
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.58
logP	4.1503
PSA	206.34
MR	230.986
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.43588
PM7_Total_Energy_ev	-10364.85086
PM7_Electronic_Energy_ev	-138068.89782
PM7_Dipole_Debye	7.93674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	629.07
PM7_COSMO_Volue_cubic_ang	1008.53
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	3.2231409544950056
OPENEYE_Name	4-[[3-[4-[4-[4-[[2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]acetyl]amino]butylamino]-4-oxo-butanoyl]piperazine-1-carbonyl]-4-fluoro-phenyl]methyl]-1-oxo-phthalazine-2-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)C(=O)N)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCC(=O)NCCCCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCCCNC(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1nn(C(=O)N)c(=O)c2c1cccc2
InChI	1/C42H46ClFN8O8/c43-25-39(56)51-17-5-6-28-24-29(10-12-35(28)51)60-26-37(54)47-16-4-3-15-46-36(53)13-14-38(55)49-18-20-50(21-19-49)40(57)32-22-27(9-11-33(32)44)23-34-30-7-1-2-8-31(30)41(58)52(48-34)42(45)59/h1-2,7-12,22,24H,3-6,13-21,23,25-26H2,(H2,45,59)(H,46,53)(H,47,54)/f/h46-47H,45H2
InChI_3D	1S/C42H46ClFN8O8/c43-25-39(56)51-17-5-6-28-24-29(10-12-35(28)51)60-26-37(54)47-16-4-3-15-46-36(53)13-14-38(55)49-18-20-50(21-19-49)40(57)32-22-27(9-11-33(32)44)23-34-30-7-1-2-8-31(30)41(58)52(48-34)42(45)59/h1-2,7-12,22,24H,3-6,13-21,23,25-26H2,(H2,45,59)(H,46,53)(H,47,54)
AuxInfo	1/1/N:1,2,39,40,28,27,3,4,5,7,8,6,37,35,41,42,29,32,33,30,31,9,34,10,36,38,15,14,17,11,12,13,18,19,16,24,25,22,23,21,20,26,60,59,48,49,50,43,47,46,44,45,55,56,53,54,52,51,57,58/E:(18,19)(20,21)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;d4s11;s9;s10;s5d9;s6d14;s7d10;s8d13;s11;s12;s13;;;;;;s14;s27;s28;;;s30;s31;s15s19;s22;s23;s24s35;s25;;s39;s39;s40;d19;s16s23s29;s20s26s43;s21s30s31;s22s32s33;s26;s24s41;s25s42;d20;d21;d22;d23;d24;d25;d26;s17s38;s18;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s48;s48;s49;s50;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-14.5388,-9.3361,0;-14.5312,-8.3272,0;3.4709,-4.0017,0;1.736,-2.9963,0;-12.7898,-8.33,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-12.7906,-9.3299,0;2.6036,-2.4989,0;-13.663,-9.8367,0;-13.6567,-7.8242,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-14.5305,-11.344,0;-5.8518,-4.3481,0;-11.9185,-5.8295,0;4.9888,1.8833,0;-11.9204,-9.8294,0;-11.915,-10.8375,0;-12.7872,-11.3442,0;-.641,-3.3692,0;-1.513,-4.8689,0;-1.5099,-2.864,0;-2.3819,-4.3637,0;2.6037,-1.4989,0;-4.1167,-3.3534,0;-14.5292,-12.344,0;-4.9842,-3.8508,0;-12.7861,-6.3268,0;-8.4514,-4.8401,0;-9.3189,-5.3375,0;-7.5838,-4.3428,0;-10.1865,-5.8348,0;3.4748,.0022,0;-13.6652,-10.8429,0;3.4735,1.0079,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;4.9885,2.8833,0;-6.7163,-3.8455,0;-11.054,-6.3322,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-15.3972,-10.8452,0;-5.8548,-5.3481,0;-11.9155,-4.8295,0;5.855,1.3835,0;-13.6536,-6.8242,0;2.6032,-5.5093,0;-14.5279,-13.344,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-14.9722,-9.5854,0;-14.9631,-8.0753,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-12.3561,-8.0811,0;-11.4276,-9.914,0;-11.751,-9.3589,0;-11.7423,-11.3068,0;-11.4229,-10.7485,0;-13.107,-11.7285,0;-12.4645,-11.7261,0;-.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;-4.3653,-2.9197,0;-3.868,-3.7872,0;-14.0292,-12.3434,0;-15.0292,-12.3447,0;-4.7355,-4.2846,0;-5.2329,-3.417,0;-13.0347,-5.8931,0;-12.5374,-6.7606,0;-8.2027,-5.2739,0;-8.7,-4.4064,0;-9.5676,-4.9037,0;-9.0703,-5.7713,0;-7.3351,-4.7766,0;-7.8325,-3.909,0;-10.4351,-5.401,0;-9.9378,-6.2686,0;4.5555,3.1332,0;5.4215,3.1334,0;-6.7147,-3.3455,0;-11.0556,-6.8322,0;
Duplicates	CHEMBL5188527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188527.sdf