CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187547_s0_p0 (2529471)

Formula C₄₈H₅₈ClFN₈O₁₂

MW 993.49

InChIKey DJJBJKUHJYCNMD-CPSAPSETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 134

Rotat_Bonds 29

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 20

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 20

Lipinski_Violations 2

XLogP3 0

XLogP 1.29

logP 4.3625

PSA 221.55

MR 268.836

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.5151

PM7_Total_Energy_ev -12441.88401

PM7_Electronic_Energy_ev -170354.25894

PM7_Dipole_Debye 15.60594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 832.84

PM7_COSMO_Volue_cubic_ang 1170.37

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.493081904557794

OPENEYE_Name 5-[2-[2-[2-[2-[2-[3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3~{R})-2,6-dioxo-3-piperidyl]isoindoline-1,3-dione

SMILES c1cc(cc2c1C(=O)N(C2=O)C3C(=O)NC(=O)CC3)NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC4)CCCOc5cc6c(cc5OC)ncnc6Nc7ccc(c(c7)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)Nc1ccc(c(c1)Cl)F

InChI 1/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/f/h54-55H

InChI_3D 1S/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/t40-/m1/s1

AuxInfo 1/1/N:33,35,2,3,1,4,27,26,34,37,36,30,31,28,29,39,38,40,41,42,43,44,45,46,47,48,6,8,5,7,9,14,15,11,12,10,19,18,13,32,17,16,23,25,20,24,21,22,70,69,56,49,50,55,51,54,53,52,59,61,60,57,58,62,64,65,66,67,68,63/E:(12,13)(14,15)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s1;s6d11;d7s10;s2d6;s3d8;s5;s7d16;s4;s8d18;s10;s11;s12;;;;s23;s26;;;s28;s29;s24s27;;s25;;s35;;s34;s35;s37;;;s41;s42;;;s45;s46;d9s13;s9d20;s23s24;s21s22s32;s25s28s29;s30s31s36;s15s20;s14s37;d21;d22;d23;d24;d25;s17s33;s16s39;s38s41;s40s42;s43s45;s44s46;s47s48;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s47;s47;s48;s48;s51;s55;s56;/rC:-23.3878,-8.5389,0;-23.3848,-7.5333,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;-21.6486,-7.5281,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;-22.5125,-9.0342,0;-21.6418,-8.5281,0;1.7358,1.0056,0;-22.5152,-7.0279,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-22.3001,-10.0186,0;-20.8914,-9.1998,0;-20.7626,-13.6097,0;-19.6485,-12.2796,0;-6.9414,2.9949,0;-21.5332,-12.9642,0;-21.3576,-11.9797,0;-6.076,1.4962,0;-5.2108,2.9999,0;-5.2048,.9949,0;-4.3396,2.4986,0;-20.4191,-11.6342,0;-.8704,2.5031,0;-7.8067,2.4937,0;-2.5988,.4962,0;-3.4656,.9949,0;-21.6514,-5.5266,0;-8.672,1.9924,0;-1.732,-.0025,0;-20.7861,-5.0253,0;-10.4026,.9899,0;-19.0555,-4.0228,0;-11.2679,.4886,0;-18.1902,-3.5215,0;-12.9985,-.5139,0;-16.4596,-2.519,0;-13.8638,-1.0152,0;-15.5944,-2.0177,0;2.6012,1.5123,0;3.4748,.0023,0;-19.8164,-13.2706,0;-21.2984,-10.1211,0;-6.0747,2.4962,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-22.5167,-6.0279,0;-22.9671,-10.7636,0;-19.9138,-8.9891,0;-20.9383,-14.5941,0;-18.7102,-11.934,0;-6.9429,3.9949,0;-.8675,1.5031,0;-.8653,-.5013,0;-9.5373,1.4911,0;-19.9208,-4.5241,0;-12.1332,-.0127,0;-17.3249,-3.0203,0;-14.7291,-1.5165,0;6.07,-3.5054,0;6.0805,-1.4978,0;-23.8201,-8.7902,0;-23.8178,-7.2832,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;-21.2164,-7.2767,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-22.0029,-12.7927,0;-21.7832,-13.3972,0;-21.4453,-11.4875,0;-21.8576,-11.9797,0;-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;-20.0367,-11.3121,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.0574,2.9263,0;-7.5561,2.061,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5615,0;-21.902,-5.094,0;-21.4008,-5.9592,0;-8.9226,2.4251,0;-8.4214,1.5598,0;-1.9814,-.4359,0;-1.4827,.4308,0;-20.5355,-5.458,0;-21.0367,-4.5927,0;-10.152,.5572,0;-10.6532,1.4225,0;-19.3062,-3.5902,0;-18.8049,-4.4554,0;-11.5185,.9213,0;-11.0173,.056,0;-17.9396,-3.9542,0;-18.4409,-3.0889,0;-12.7478,-.9466,0;-13.2491,-.0813,0;-16.7103,-2.0863,0;-16.209,-2.9516,0;-14.1144,-.5825,0;-13.6131,-1.4478,0;-15.3437,-2.4504,0;-15.845,-1.5851,0;-19.4331,-13.5917,0;2.1707,-1.7489,0;-22.9501,-5.7785,0;

Duplicates CHEMBL5187547_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.sdf

Formula	C₄₈H₅₈ClFN₈O₁₂
MW	993.49
InChIKey	DJJBJKUHJYCNMD-CPSAPSETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	134
Rotat_Bonds	29
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	20
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	20
Lipinski_Violations	2
XLogP3	0
XLogP	1.29
logP	4.3625
PSA	221.55
MR	268.836
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.5151
PM7_Total_Energy_ev	-12441.88401
PM7_Electronic_Energy_ev	-170354.25894
PM7_Dipole_Debye	15.60594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	832.84
PM7_COSMO_Volue_cubic_ang	1170.37
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.493081904557794
OPENEYE_Name	5-[2-[2-[2-[2-[2-[3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3~{R})-2,6-dioxo-3-piperidyl]isoindoline-1,3-dione
SMILES	c1cc(cc2c1C(=O)N(C2=O)C3C(=O)NC(=O)CC3)NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC4)CCCOc5cc6c(cc5OC)ncnc6Nc7ccc(c(c7)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCCN1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)Nc1ccc(c(c1)Cl)F
InChI	1/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/f/h54-55H
InChI_3D	1S/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/t40-/m1/s1
AuxInfo	1/1/N:33,35,2,3,1,4,27,26,34,37,36,30,31,28,29,39,38,40,41,42,43,44,45,46,47,48,6,8,5,7,9,14,15,11,12,10,19,18,13,32,17,16,23,25,20,24,21,22,70,69,56,49,50,55,51,54,53,52,59,61,60,57,58,62,64,65,66,67,68,63/E:(12,13)(14,15)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s1;s6d11;d7s10;s2d6;s3d8;s5;s7d16;s4;s8d18;s10;s11;s12;;;;s23;s26;;;s28;s29;s24s27;;s25;;s35;;s34;s35;s37;;;s41;s42;;;s45;s46;d9s13;s9d20;s23s24;s21s22s32;s25s28s29;s30s31s36;s15s20;s14s37;d21;d22;d23;d24;d25;s17s33;s16s39;s38s41;s40s42;s43s45;s44s46;s47s48;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s47;s47;s48;s48;s51;s55;s56;/rC:-23.3878,-8.5389,0;-23.3848,-7.5333,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;-21.6486,-7.5281,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;-22.5125,-9.0342,0;-21.6418,-8.5281,0;1.7358,1.0056,0;-22.5152,-7.0279,0;3.4697,-1.999,0;;0,1.0056,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-22.3001,-10.0186,0;-20.8914,-9.1998,0;-20.7626,-13.6097,0;-19.6485,-12.2796,0;-6.9414,2.9949,0;-21.5332,-12.9642,0;-21.3576,-11.9797,0;-6.076,1.4962,0;-5.2108,2.9999,0;-5.2048,.9949,0;-4.3396,2.4986,0;-20.4191,-11.6342,0;-.8704,2.5031,0;-7.8067,2.4937,0;-2.5988,.4962,0;-3.4656,.9949,0;-21.6514,-5.5266,0;-8.672,1.9924,0;-1.732,-.0025,0;-20.7861,-5.0253,0;-10.4026,.9899,0;-19.0555,-4.0228,0;-11.2679,.4886,0;-18.1902,-3.5215,0;-12.9985,-.5139,0;-16.4596,-2.519,0;-13.8638,-1.0152,0;-15.5944,-2.0177,0;2.6012,1.5123,0;3.4748,.0023,0;-19.8164,-13.2706,0;-21.2984,-10.1211,0;-6.0747,2.4962,0;-4.3323,1.4937,0;2.6037,-1.4989,0;-22.5167,-6.0279,0;-22.9671,-10.7636,0;-19.9138,-8.9891,0;-20.9383,-14.5941,0;-18.7102,-11.934,0;-6.9429,3.9949,0;-.8675,1.5031,0;-.8653,-.5013,0;-9.5373,1.4911,0;-19.9208,-4.5241,0;-12.1332,-.0127,0;-17.3249,-3.0203,0;-14.7291,-1.5165,0;6.07,-3.5054,0;6.0805,-1.4978,0;-23.8201,-8.7902,0;-23.8178,-7.2832,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;-21.2164,-7.2767,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;-22.0029,-12.7927,0;-21.7832,-13.3972,0;-21.4453,-11.4875,0;-21.8576,-11.9797,0;-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;-20.0367,-11.3121,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.0574,2.9263,0;-7.5561,2.061,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5615,0;-21.902,-5.094,0;-21.4008,-5.9592,0;-8.9226,2.4251,0;-8.4214,1.5598,0;-1.9814,-.4359,0;-1.4827,.4308,0;-20.5355,-5.458,0;-21.0367,-4.5927,0;-10.152,.5572,0;-10.6532,1.4225,0;-19.3062,-3.5902,0;-18.8049,-4.4554,0;-11.5185,.9213,0;-11.0173,.056,0;-17.9396,-3.9542,0;-18.4409,-3.0889,0;-12.7478,-.9466,0;-13.2491,-.0813,0;-16.7103,-2.0863,0;-16.209,-2.9516,0;-14.1144,-.5825,0;-13.6131,-1.4478,0;-15.3437,-2.4504,0;-15.845,-1.5851,0;-19.4331,-13.5917,0;2.1707,-1.7489,0;-22.9501,-5.7785,0;
Duplicates	CHEMBL5187547_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p0.sdf