CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188848_s0_p0 (2530856)

Formula C₄₆H₅₆ClFN₈O₇

MW 887.45

InChIKey FLXCFAVNNZRWRT-SWWZXMBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 23

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 15

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 6.8543

PSA 167.56

MR 253.364

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.4565

PM7_Total_Energy_ev -10695.06026

PM7_Electronic_Energy_ev -149594.44164

PM7_Dipole_Debye 8.90412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 701.62

PM7_COSMO_Volue_cubic_ang 1092.89

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 3.267336082824168

OPENEYE_Name 3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-~{N}-[8-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-3-oxo-isoindolin-4-yl]oxyoctyl]propanamide

SMILES c1cc2c(c(c1)OCCCCCCCCNC(=O)CCN3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)C(=O)N(C2)C7C(=O)NC(=O)CC7

Canonical_SMILES COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)CCC(=O)NCCCCCCCCOc1cccc2c1C(=O)N(C2)[C@@H]1CCC(=O)NC1=O)Nc1ccc(c(c1)Cl)F

InChI 1/C46H56ClFN8O7/c1-61-39-28-36-33(44(51-30-50-36)52-32-12-13-35(48)34(47)26-32)27-40(39)63-25-9-18-54-20-22-55(23-21-54)19-16-41(57)49-17-6-4-2-3-5-7-24-62-38-11-8-10-31-29-56(46(60)43(31)38)37-14-15-42(58)53-45(37)59/h8,10-13,26-28,30,37H,2-7,9,14-25,29H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)/f/h49,52-53H

InChI_3D 1S/C46H56ClFN8O7/c1-61-39-28-36-33(44(51-30-50-36)52-32-12-13-35(48)34(47)26-32)27-40(39)63-25-9-18-54-20-22-55(23-21-54)19-16-41(57)49-17-6-4-2-3-5-7-24-62-38-11-8-10-31-29-56(46(60)43(31)38)37-14-15-42(58)53-45(37)59/h8,10-13,26-28,30,37H,2-7,9,14-25,29H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)/t37-/m1/s1

AuxInfo 1/1/N:33,35,36,37,38,39,40,1,41,2,4,3,5,27,26,34,44,43,42,30,31,28,29,45,46,8,6,7,25,9,12,14,10,19,18,13,32,15,17,16,24,22,11,20,23,21,63,62,54,47,48,53,49,52,51,50,58,56,57,55,59,60,61/E:(20,21)(22,23)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;;s2d11;d7s10;s3d8;d4s11;s6;s7d16;s5;s8d18;s10;s11;;;;s12;s22;s26;;;s28;s29;s23s27;;s24;;s35;s35;s36;s37;s38;;s34;s41;s39;s40;s41;d9s13;s9d20;s22s23;s21s25s32;s28s29s42;s30s31s43;s14s20;s24s44;d21;d22;d23;d24;s17s33;s15s45;s16s46;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s49;s53;s54;/rC:-18.2077,7.4744,0;-19.0826,7.9704,0;3.4711,-2.999,0;-17.3377,7.9791,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;-18.2076,9.4814,0;-19.0787,8.9761,0;1.7358,1.0056,0;3.4697,-1.999,0;-17.3425,8.9797,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-18.4189,10.4661,0;-19.954,14.0583,0;-21.069,12.7291,0;-8.6749,3.9924,0;-19.8283,9.6485,0;-19.1839,13.4123,0;-19.3602,12.428,0;-6.076,1.4962,0;-5.2108,2.9999,0;-5.2048,.9949,0;-4.3396,2.4986,0;-20.2989,12.0831,0;-.8704,2.5031,0;-7.8082,3.4937,0;-12.1434,6.9873,0;-13.0102,7.4861,0;-11.2767,6.4886,0;-13.8769,7.9848,0;-10.4099,5.9899,0;-14.7437,8.4835,0;-2.5988,.4962,0;-6.9414,2.9949,0;-3.4656,.9949,0;-9.5432,5.4911,0;-15.6105,8.9823,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-20.9005,13.72,0;-19.4207,10.5693,0;-6.0747,2.4962,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-8.6764,4.9924,0;-17.7512,11.2106,0;-19.7776,15.0426,0;-22.0077,12.3841,0;-9.5402,3.4911,0;-.8675,1.5031,0;-16.4772,9.481,0;-.8653,-.5013,0;6.07,-3.5054,0;6.0805,-1.4978,0;-18.2052,6.9744,0;-19.5151,7.7195,0;3.0377,-3.2483,0;-16.9038,7.7306,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-20.1215,9.2435,0;-20.2619,9.8976,0;-18.7143,13.2405,0;-18.9335,13.8451,0;-19.2729,11.9357,0;-18.8602,12.4276,0;-6.5683,1.5832,0;-6.2467,1.0263,0;-4.8903,3.3837,0;-5.5334,3.3818,0;-5.5264,.6121,0;-4.8843,.6112,0;-3.8467,2.4144,0;-4.1702,2.969,0;-20.6816,11.7612,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.0576,3.0603,0;-7.5588,3.9271,0;-12.3928,6.554,0;-11.8941,7.4207,0;-12.7608,7.9194,0;-13.2596,7.0527,0;-11.526,6.0552,0;-11.0273,6.922,0;-13.6276,8.4182,0;-14.1263,7.5514,0;-10.6593,5.5565,0;-10.1606,6.4232,0;-14.4943,8.9169,0;-14.9931,8.0502,0;-2.8482,.0628,0;-2.3494,.9296,0;-7.1908,2.5616,0;-6.6921,3.4283,0;-3.2162,1.4283,0;-3.7149,.5615,0;-9.7925,5.0578,0;-9.2938,5.9245,0;-15.3611,9.4156,0;-15.8598,8.5489,0;-1.9814,-.4359,0;-1.4827,.4308,0;-21.2836,14.0413,0;2.1707,-1.7489,0;-8.2438,5.243,0;

Duplicates CHEMBL5188848_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.sdf

Formula	C₄₆H₅₆ClFN₈O₇
MW	887.45
InChIKey	FLXCFAVNNZRWRT-SWWZXMBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	23
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	15
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	6.8543
PSA	167.56
MR	253.364
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.4565
PM7_Total_Energy_ev	-10695.06026
PM7_Electronic_Energy_ev	-149594.44164
PM7_Dipole_Debye	8.90412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	701.62
PM7_COSMO_Volue_cubic_ang	1092.89
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	3.267336082824168
OPENEYE_Name	3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-~{N}-[8-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-3-oxo-isoindolin-4-yl]oxyoctyl]propanamide
SMILES	c1cc2c(c(c1)OCCCCCCCCNC(=O)CCN3CCN(CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)C(=O)N(C2)C7C(=O)NC(=O)CC7
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)CCC(=O)NCCCCCCCCOc1cccc2c1C(=O)N(C2)[C@@H]1CCC(=O)NC1=O)Nc1ccc(c(c1)Cl)F
InChI	1/C46H56ClFN8O7/c1-61-39-28-36-33(44(51-30-50-36)52-32-12-13-35(48)34(47)26-32)27-40(39)63-25-9-18-54-20-22-55(23-21-54)19-16-41(57)49-17-6-4-2-3-5-7-24-62-38-11-8-10-31-29-56(46(60)43(31)38)37-14-15-42(58)53-45(37)59/h8,10-13,26-28,30,37H,2-7,9,14-25,29H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)/f/h49,52-53H
InChI_3D	1S/C46H56ClFN8O7/c1-61-39-28-36-33(44(51-30-50-36)52-32-12-13-35(48)34(47)26-32)27-40(39)63-25-9-18-54-20-22-55(23-21-54)19-16-41(57)49-17-6-4-2-3-5-7-24-62-38-11-8-10-31-29-56(46(60)43(31)38)37-14-15-42(58)53-45(37)59/h8,10-13,26-28,30,37H,2-7,9,14-25,29H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)/t37-/m1/s1
AuxInfo	1/1/N:33,35,36,37,38,39,40,1,41,2,4,3,5,27,26,34,44,43,42,30,31,28,29,45,46,8,6,7,25,9,12,14,10,19,18,13,32,15,17,16,24,22,11,20,23,21,63,62,54,47,48,53,49,52,51,50,58,56,57,55,59,60,61/E:(20,21)(22,23)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;;s2d11;d7s10;s3d8;d4s11;s6;s7d16;s5;s8d18;s10;s11;;;;s12;s22;s26;;;s28;s29;s23s27;;s24;;s35;s35;s36;s37;s38;;s34;s41;s39;s40;s41;d9s13;s9d20;s22s23;s21s25s32;s28s29s42;s30s31s43;s14s20;s24s44;d21;d22;d23;d24;s17s33;s15s45;s16s46;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s49;s53;s54;/rC:-18.2077,7.4744,0;-19.0826,7.9704,0;3.4711,-2.999,0;-17.3377,7.9791,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;-18.2076,9.4814,0;-19.0787,8.9761,0;1.7358,1.0056,0;3.4697,-1.999,0;-17.3425,8.9797,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-18.4189,10.4661,0;-19.954,14.0583,0;-21.069,12.7291,0;-8.6749,3.9924,0;-19.8283,9.6485,0;-19.1839,13.4123,0;-19.3602,12.428,0;-6.076,1.4962,0;-5.2108,2.9999,0;-5.2048,.9949,0;-4.3396,2.4986,0;-20.2989,12.0831,0;-.8704,2.5031,0;-7.8082,3.4937,0;-12.1434,6.9873,0;-13.0102,7.4861,0;-11.2767,6.4886,0;-13.8769,7.9848,0;-10.4099,5.9899,0;-14.7437,8.4835,0;-2.5988,.4962,0;-6.9414,2.9949,0;-3.4656,.9949,0;-9.5432,5.4911,0;-15.6105,8.9823,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-20.9005,13.72,0;-19.4207,10.5693,0;-6.0747,2.4962,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-8.6764,4.9924,0;-17.7512,11.2106,0;-19.7776,15.0426,0;-22.0077,12.3841,0;-9.5402,3.4911,0;-.8675,1.5031,0;-16.4772,9.481,0;-.8653,-.5013,0;6.07,-3.5054,0;6.0805,-1.4978,0;-18.2052,6.9744,0;-19.5151,7.7195,0;3.0377,-3.2483,0;-16.9038,7.7306,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-20.1215,9.2435,0;-20.2619,9.8976,0;-18.7143,13.2405,0;-18.9335,13.8451,0;-19.2729,11.9357,0;-18.8602,12.4276,0;-6.5683,1.5832,0;-6.2467,1.0263,0;-4.8903,3.3837,0;-5.5334,3.3818,0;-5.5264,.6121,0;-4.8843,.6112,0;-3.8467,2.4144,0;-4.1702,2.969,0;-20.6816,11.7612,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.0576,3.0603,0;-7.5588,3.9271,0;-12.3928,6.554,0;-11.8941,7.4207,0;-12.7608,7.9194,0;-13.2596,7.0527,0;-11.526,6.0552,0;-11.0273,6.922,0;-13.6276,8.4182,0;-14.1263,7.5514,0;-10.6593,5.5565,0;-10.1606,6.4232,0;-14.4943,8.9169,0;-14.9931,8.0502,0;-2.8482,.0628,0;-2.3494,.9296,0;-7.1908,2.5616,0;-6.6921,3.4283,0;-3.2162,1.4283,0;-3.7149,.5615,0;-9.7925,5.0578,0;-9.2938,5.9245,0;-15.3611,9.4156,0;-15.8598,8.5489,0;-1.9814,-.4359,0;-1.4827,.4308,0;-21.2836,14.0413,0;2.1707,-1.7489,0;-8.2438,5.243,0;
Duplicates	CHEMBL5188848_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p0.sdf