CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188848_s0_p7 (2530857)

Formula C₄₆H₅₇ClFN₈O₇

MW 888.46

InChIKey FLXCFAVNNZRWRT-LIFDAGMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 120

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 23

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 7.0685

PSA 168.76

MR 254.326

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.36738

PM7_Total_Energy_ev -10703.11133

PM7_Electronic_Energy_ev -147998.55408

PM7_Dipole_Debye 18.21287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.463

PM7_LUMO_Energy_ev -3.08

PM7_COSMO_Area_square_ang 726.63

PM7_COSMO_Volue_cubic_ang 1071.42

PM7_Electron_Affinity_ev 3.08

PM7_Ionization_Energy_ev 10.463

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -6.7715

PM7_Electronigativity_ev 6.7715

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 6.210647738046864

OPENEYE_Name 3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-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)CCN3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)C(=O)N(C2)C7C(=O)NC(=O)CC7

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(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)/p+1/fC46H57ClFN8O7/h49,52-54H/q+1

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)/p+1/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:-19.4475,-2.4976,0;-20.4362,-2.6819,0;4.3365,-1.5003,0;-19.1072,-1.5511,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;-20.7404,-.9626,0;-21.0812,-1.9103,0;1.7358,1.0056,0;3.4697,-1.999,0;-19.7556,-.7889,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-21.5365,-.3456,0;-25.0249,1.4128,0;-25.0212,-.3222,0;-9.9135,.981,0;-22.0877,-1.8789,0;-24.0197,1.4149,0;-23.5204,.5484,0;-6.3176,.7463,0;-6.6246,2.4537,0;-5.3284,.9242,0;-5.6354,2.6316,0;-24.0161,-.3201,0;-.8704,2.5031,0;-8.9293,1.158,0;-14.4957,1.0369,0;-15.4799,.8599,0;-13.5115,1.2139,0;-16.4642,.6829,0;-12.5273,1.3909,0;-17.4484,.5059,0;-2.5988,.4962,0;-7.9451,1.3349,0;-3.4656,.9949,0;-11.5431,1.5679,0;-18.4326,.329,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-25.5308,.5442,0;-22.3692,-.9121,0;-6.9609,1.5119,0;-4.9824,1.8677,0;2.6037,-1.4989,0;-10.5589,1.7448,0;-21.5055,.6539,0;-25.5241,2.2792,0;-25.5169,-1.1907,0;-10.2523,.0401,0;-.8675,1.5031,0;-19.4168,.152,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;-19.1235,-2.8784,0;-20.6053,-3.1524,0;4.3358,-1.0003,0;-18.6153,-1.4616,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-22.0509,-2.3776,0;-22.5797,-1.9677,0;-23.5498,1.5859,0;-24.107,1.9072,0;-23.1364,.2282,0;-23.1377,.8702,0;-6.7502,.4956,0;-6.1454,.2769,0;-6.6268,2.9537,0;-7.1175,2.538,0;-5.3276,.4242,0;-4.836,.8371,0;-5.2042,2.8847,0;-5.8089,3.1005,0;-24.1014,-.8128,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.8408,.6659,0;-9.0178,1.6501,0;-14.4072,.5448,0;-14.5842,1.529,0;-15.5684,1.352,0;-15.3914,.3678,0;-13.423,.7218,0;-13.6,1.706,0;-16.5526,1.175,0;-16.3757,.1908,0;-12.4388,.8988,0;-12.6158,1.883,0;-17.5369,.998,0;-17.3599,.0138,0;-2.8482,.0628,0;-2.3494,.9296,0;-7.8566,.8428,0;-8.0336,1.8271,0;-3.2162,1.4283,0;-3.7149,.5615,0;-11.4546,1.0757,0;-11.6316,2.06,0;-18.5211,.8211,0;-18.3441,-.1632,0;-1.9814,-.4359,0;-1.4827,.4308,0;-26.0307,.5432,0;2.1707,-1.7489,0;-10.3895,2.2153,0;-4.663,2.2524,0;

Duplicates CHEMBL5188848_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.sdf

Formula	C₄₆H₅₇ClFN₈O₇
MW	888.46
InChIKey	FLXCFAVNNZRWRT-LIFDAGMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	120
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	23
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	7.0685
PSA	168.76
MR	254.326
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.36738
PM7_Total_Energy_ev	-10703.11133
PM7_Electronic_Energy_ev	-147998.55408
PM7_Dipole_Debye	18.21287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.463
PM7_LUMO_Energy_ev	-3.08
PM7_COSMO_Area_square_ang	726.63
PM7_COSMO_Volue_cubic_ang	1071.42
PM7_Electron_Affinity_ev	3.08
PM7_Ionization_Energy_ev	10.463
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-6.7715
PM7_Electronigativity_ev	6.7715
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	6.210647738046864
OPENEYE_Name	3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-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)CCN3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)C(=O)N(C2)C7C(=O)NC(=O)CC7
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(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)/p+1/fC46H57ClFN8O7/h49,52-54H/q+1
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)/p+1/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:-19.4475,-2.4976,0;-20.4362,-2.6819,0;4.3365,-1.5003,0;-19.1072,-1.5511,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;-20.7404,-.9626,0;-21.0812,-1.9103,0;1.7358,1.0056,0;3.4697,-1.999,0;-19.7556,-.7889,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-21.5365,-.3456,0;-25.0249,1.4128,0;-25.0212,-.3222,0;-9.9135,.981,0;-22.0877,-1.8789,0;-24.0197,1.4149,0;-23.5204,.5484,0;-6.3176,.7463,0;-6.6246,2.4537,0;-5.3284,.9242,0;-5.6354,2.6316,0;-24.0161,-.3201,0;-.8704,2.5031,0;-8.9293,1.158,0;-14.4957,1.0369,0;-15.4799,.8599,0;-13.5115,1.2139,0;-16.4642,.6829,0;-12.5273,1.3909,0;-17.4484,.5059,0;-2.5988,.4962,0;-7.9451,1.3349,0;-3.4656,.9949,0;-11.5431,1.5679,0;-18.4326,.329,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-25.5308,.5442,0;-22.3692,-.9121,0;-6.9609,1.5119,0;-4.9824,1.8677,0;2.6037,-1.4989,0;-10.5589,1.7448,0;-21.5055,.6539,0;-25.5241,2.2792,0;-25.5169,-1.1907,0;-10.2523,.0401,0;-.8675,1.5031,0;-19.4168,.152,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;-19.1235,-2.8784,0;-20.6053,-3.1524,0;4.3358,-1.0003,0;-18.6153,-1.4616,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-22.0509,-2.3776,0;-22.5797,-1.9677,0;-23.5498,1.5859,0;-24.107,1.9072,0;-23.1364,.2282,0;-23.1377,.8702,0;-6.7502,.4956,0;-6.1454,.2769,0;-6.6268,2.9537,0;-7.1175,2.538,0;-5.3276,.4242,0;-4.836,.8371,0;-5.2042,2.8847,0;-5.8089,3.1005,0;-24.1014,-.8128,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.8408,.6659,0;-9.0178,1.6501,0;-14.4072,.5448,0;-14.5842,1.529,0;-15.5684,1.352,0;-15.3914,.3678,0;-13.423,.7218,0;-13.6,1.706,0;-16.5526,1.175,0;-16.3757,.1908,0;-12.4388,.8988,0;-12.6158,1.883,0;-17.5369,.998,0;-17.3599,.0138,0;-2.8482,.0628,0;-2.3494,.9296,0;-7.8566,.8428,0;-8.0336,1.8271,0;-3.2162,1.4283,0;-3.7149,.5615,0;-11.4546,1.0757,0;-11.6316,2.06,0;-18.5211,.8211,0;-18.3441,-.1632,0;-1.9814,-.4359,0;-1.4827,.4308,0;-26.0307,.5432,0;2.1707,-1.7489,0;-10.3895,2.2153,0;-4.663,2.2524,0;
Duplicates	CHEMBL5188848_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188848_s0_p7.sdf