CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188624 (2530613)

Formula C₃₆H₃₆ClFN₆O₆

MW 703.17

InChIKey AYHPOHDWPLAETA-BASFAYMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.08

logP 3.3724

PSA 145.01

MR 195.752

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.46495

PM7_Total_Energy_ev -8529.06583

PM7_Electronic_Energy_ev -90504.88155

PM7_Dipole_Debye 4.60724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 635.17

PM7_COSMO_Volue_cubic_ang 812.79

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.951595273892012

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

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

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

InChI 1/C36H36ClFN6O6/c37-21-34(47)44-13-3-4-24-20-25(8-10-31(24)44)50-22-32(45)39-12-11-33(46)42-14-16-43(17-15-42)36(49)28-18-23(7-9-29(28)38)19-30-26-5-1-2-6-27(26)35(48)41-40-30/h1-2,5-10,18,20H,3-4,11-17,19,21-22H2,(H,39,45)(H,41,48)/f/h39,41H

InChI_3D 1S/C36H36ClFN6O6/c37-21-34(47)44-13-3-4-24-20-25(8-10-31(24)44)50-22-32(45)39-12-11-33(46)42-14-16-43(17-15-42)36(49)28-18-23(7-9-29(28)38)19-30-26-5-1-2-6-27(26)35(48)41-40-30/h1-2,5-10,18,20H,3-4,11-17,19,21-22H2,(H,39,45)(H,41,48)

AuxInfo 1/1/N:1,2,26,25,3,4,5,7,8,6,33,36,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,50,49,42,37,38,41,40,39,47,45,46,43,44,48/E:(14,15)(16,17)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;d19;s20s37;s16s23s27;s21s28s29;s22s30s31;s24s36;d20;d21;d22;d23;d24;s17s35;s18;s34;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;s38;s42;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-7.5816,-7.3574,0;-7.583,-6.3485,0;3.4709,-4.0017,0;1.736,-2.9963,0;-9.3245,-6.3406,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-9.3298,-7.3406,0;2.6036,-2.4989,0;-8.4605,-7.8527,0;-8.4544,-5.8401,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-7.6022,-9.3653,0;-6.7163,-3.8455,0;-10.2031,-7.8346,0;-10.2146,-8.8427,0;-9.3455,-9.3548,0;-.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;-7.6097,-10.3653,0;-7.5838,-4.3428,0;-4.9842,-3.8508,0;3.4748,.0022,0;3.4735,1.0079,0;-8.4645,-8.8589,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-5.8518,-4.3481,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-6.7325,-8.8718,0;-6.7132,-2.8455,0;-8.4514,-4.8401,0;2.6032,-5.5093,0;-7.6171,-11.3652,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-7.1497,-7.6094,0;-7.1496,-6.0992,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-9.7566,-6.0891,0;-10.6963,-7.9162,0;-10.3695,-7.3631,0;-10.3902,-9.3109,0;-10.7061,-8.7507,0;-9.0281,-9.741,0;-9.6706,-9.7347,0;-.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;-8.1097,-10.3615,0;-7.1097,-10.369,0;-7.8325,-3.909,0;-7.3351,-4.7766,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;3.9064,1.258,0;-5.8533,-4.8481,0;

Duplicates CHEMBL5188624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.sdf

Formula	C₃₆H₃₆ClFN₆O₆
MW	703.17
InChIKey	AYHPOHDWPLAETA-BASFAYMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.08
logP	3.3724
PSA	145.01
MR	195.752
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.46495
PM7_Total_Energy_ev	-8529.06583
PM7_Electronic_Energy_ev	-90504.88155
PM7_Dipole_Debye	4.60724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	635.17
PM7_COSMO_Volue_cubic_ang	812.79
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.951595273892012
OPENEYE_Name	2-[[1-(2-chloroacetyl)-3,4-dihydro-2~{H}-quinolin-6-yl]oxy]-~{N}-[3-[4-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxo-propyl]acetamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)CCNC(=O)COc5ccc6c(c5)CCCN6C(=O)CCl)F
Canonical_SMILES	ClCC(=O)N1CCCc2c1ccc(c2)OCC(=O)NCCC(=O)N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C36H36ClFN6O6/c37-21-34(47)44-13-3-4-24-20-25(8-10-31(24)44)50-22-32(45)39-12-11-33(46)42-14-16-43(17-15-42)36(49)28-18-23(7-9-29(28)38)19-30-26-5-1-2-6-27(26)35(48)41-40-30/h1-2,5-10,18,20H,3-4,11-17,19,21-22H2,(H,39,45)(H,41,48)/f/h39,41H
InChI_3D	1S/C36H36ClFN6O6/c37-21-34(47)44-13-3-4-24-20-25(8-10-31(24)44)50-22-32(45)39-12-11-33(46)42-14-16-43(17-15-42)36(49)28-18-23(7-9-29(28)38)19-30-26-5-1-2-6-27(26)35(48)41-40-30/h1-2,5-10,18,20H,3-4,11-17,19,21-22H2,(H,39,45)(H,41,48)
AuxInfo	1/1/N:1,2,26,25,3,4,5,7,8,6,33,36,27,30,31,28,29,9,32,10,34,35,15,14,17,11,12,13,18,19,16,24,22,23,20,21,50,49,42,37,38,41,40,39,47,45,46,43,44,48/E:(14,15)(16,17)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;d19;s20s37;s16s23s27;s21s28s29;s22s30s31;s24s36;d20;d21;d22;d23;d24;s17s35;s18;s34;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;s38;s42;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;-7.5816,-7.3574,0;-7.583,-6.3485,0;3.4709,-4.0017,0;1.736,-2.9963,0;-9.3245,-6.3406,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-9.3298,-7.3406,0;2.6036,-2.4989,0;-8.4605,-7.8527,0;-8.4544,-5.8401,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-3.2491,-2.8561,0;-7.6022,-9.3653,0;-6.7163,-3.8455,0;-10.2031,-7.8346,0;-10.2146,-8.8427,0;-9.3455,-9.3548,0;-.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;-7.6097,-10.3653,0;-7.5838,-4.3428,0;-4.9842,-3.8508,0;3.4748,.0022,0;3.4735,1.0079,0;-8.4645,-8.8589,0;-.6468,-4.3692,0;-2.3846,-3.3587,0;-5.8518,-4.3481,0;2.5985,2.5124,0;.2146,-5.8718,0;-3.246,-1.8561,0;-6.7325,-8.8718,0;-6.7132,-2.8455,0;-8.4514,-4.8401,0;2.6032,-5.5093,0;-7.6171,-11.3652,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;-7.1497,-7.6094,0;-7.1496,-6.0992,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-9.7566,-6.0891,0;-10.6963,-7.9162,0;-10.3695,-7.3631,0;-10.3902,-9.3109,0;-10.7061,-8.7507,0;-9.0281,-9.741,0;-9.6706,-9.7347,0;-.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;-8.1097,-10.3615,0;-7.1097,-10.369,0;-7.8325,-3.909,0;-7.3351,-4.7766,0;-5.2329,-3.417,0;-4.7355,-4.2846,0;3.9064,1.258,0;-5.8533,-4.8481,0;
Duplicates	CHEMBL5188624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188624.sdf