CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197190_s0 (2540046)

Formula C₄₇H₅₂ClFN₄O₁₁

MW 903.4

InChIKey CNDUVQJOYWAZHA-GMVSOQMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 15

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.46

logP 6.841

PSA 180.92

MR 241.663

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.38584

PM7_Total_Energy_ev -11198.96859

PM7_Electronic_Energy_ev -148611.62068

PM7_Dipole_Debye 4.69116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 740.05

PM7_COSMO_Volue_cubic_ang 1087.12

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.4883156433703464

OPENEYE_Name (2~{R})-~{N}-[4-chloro-3-[2-[2-[2-[2-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCCOCCOCCOCCOCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCOCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H52ClFN4O11/c1-29(30-5-7-31(8-6-30)34-15-16-50-38-12-9-32(49)27-36(34)38)44(55)51-33-10-11-37(48)41(28-33)64-26-24-62-22-20-60-18-17-59-19-21-61-23-25-63-40-4-2-3-35-43(40)47(58)53(46(35)57)39-13-14-42(54)52-45(39)56/h2-4,9-12,15-16,27-31,39H,5-8,13-14,17-26H2,1H3,(H,51,55)(H,52,54,56)/f/h51-52H

InChI_3D 1S/C47H52ClFN4O11/c1-29(30-5-7-31(8-6-30)34-15-16-50-38-12-9-32(49)27-36(34)38)44(55)51-33-10-11-37(48)41(28-33)64-26-24-62-22-20-60-18-17-59-19-21-61-23-25-63-40-4-2-3-35-43(40)47(58)53(46(35)57)39-13-14-42(54)52-45(39)56/h2-4,9-12,15-16,27-31,39H,5-8,13-14,17-26H2,1H3,(H,51,55)(H,52,54,56)/t29-,30-,31-,39-/m1/s1

AuxInfo 1/1/N:36,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,45,46,43,44,41,42,39,40,37,38,9,10,47,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,64,63,48,51,49,50,54,56,55,52,53,61,62,59,60,57,58/E:(5,6)(7,8)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;;s45;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s37;s19s38;s39s41;s40s42;s43s45;s44s46;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s51;/rC:23.8822,-2.207,0;24.8878,-2.2061,0;.8707,1.5185,0;6.844,-7.3127,0;23.3749,-3.0755,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;25.3812,-3.0825,0;24.8733,-3.9521,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;23.8734,-3.9432,0;7.864,-5.5863,0;;8.3643,-6.4581,0;26.3652,-3.297,0;25.5434,-4.704,0;29.953,-4.8421,0;28.6206,-5.9534,0;4.8614,-5.5622,0;29.3092,-4.0702,0;28.3243,-4.2437,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;27.9767,-5.1814,0;3.8763,-3.8038,0;3.8529,-6.5537,0;22.3686,-4.8009,0;9.3688,-4.7286,0;21.3686,-4.7953,0;10.3688,-4.7342,0;19.3686,-4.7842,0;12.3687,-4.7453,0;18.3686,-4.7786,0;13.3687,-4.7508,0;16.3687,-4.7675,0;15.3687,-4.762,0;3.8614,-5.5537,0;2.6125,1.5125,0;29.6119,-5.7877,0;26.4655,-4.2989,0;5.354,-6.4324,0;27.1117,-2.6316,0;25.3306,-5.6811,0;30.9378,-4.6685,0;28.273,-6.891,0;5.3687,-4.7005,0;23.3686,-4.8064,0;8.3688,-4.723,0;20.3686,-4.7897,0;11.3687,-4.7397,0;17.3686,-4.7731,0;14.3687,-4.7564,0;-.8653,-.5013,0;9.3642,-6.4666,0;23.6331,-1.7734,0;25.14,-1.7744,0;.8707,2.0185,0;6.5897,-7.7432,0;22.8749,-3.0737,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;29.1387,-3.6001,0;29.7427,-3.821,0;27.8323,-4.1549,0;28.3253,-3.7437,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;27.6538,-5.5632,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;22.3658,-5.3009,0;22.3713,-4.3009,0;9.3715,-4.2286,0;9.366,-5.2286,0;21.3714,-4.2953,0;21.3658,-5.2953,0;10.366,-5.2342,0;10.3715,-4.2342,0;19.3658,-5.2842,0;19.3714,-4.2842,0;12.3715,-4.2453,0;12.3659,-5.2453,0;18.3714,-4.2786,0;18.3658,-5.2786,0;13.3659,-5.2508,0;13.3715,-4.2508,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;3.3614,-5.5494,0;29.9322,-6.1716,0;5.1003,-6.8633,0;

Duplicates CHEMBL5197190_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.sdf

Formula	C₄₇H₅₂ClFN₄O₁₁
MW	903.4
InChIKey	CNDUVQJOYWAZHA-GMVSOQMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	15
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.46
logP	6.841
PSA	180.92
MR	241.663
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.38584
PM7_Total_Energy_ev	-11198.96859
PM7_Electronic_Energy_ev	-148611.62068
PM7_Dipole_Debye	4.69116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	740.05
PM7_COSMO_Volue_cubic_ang	1087.12
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.4883156433703464
OPENEYE_Name	(2~{R})-~{N}-[4-chloro-3-[2-[2-[2-[2-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOCCOCCOCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCOCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H52ClFN4O11/c1-29(30-5-7-31(8-6-30)34-15-16-50-38-12-9-32(49)27-36(34)38)44(55)51-33-10-11-37(48)41(28-33)64-26-24-62-22-20-60-18-17-59-19-21-61-23-25-63-40-4-2-3-35-43(40)47(58)53(46(35)57)39-13-14-42(54)52-45(39)56/h2-4,9-12,15-16,27-31,39H,5-8,13-14,17-26H2,1H3,(H,51,55)(H,52,54,56)/f/h51-52H
InChI_3D	1S/C47H52ClFN4O11/c1-29(30-5-7-31(8-6-30)34-15-16-50-38-12-9-32(49)27-36(34)38)44(55)51-33-10-11-37(48)41(28-33)64-26-24-62-22-20-60-18-17-59-19-21-61-23-25-63-40-4-2-3-35-43(40)47(58)53(46(35)57)39-13-14-42(54)52-45(39)56/h2-4,9-12,15-16,27-31,39H,5-8,13-14,17-26H2,1H3,(H,51,55)(H,52,54,56)/t29-,30-,31-,39-/m1/s1
AuxInfo	1/1/N:36,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,45,46,43,44,41,42,39,40,37,38,9,10,47,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,64,63,48,51,49,50,54,56,55,52,53,61,62,59,60,57,58/E:(5,6)(7,8)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;;s45;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s37;s19s38;s39s41;s40s42;s43s45;s44s46;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s51;/rC:23.8822,-2.207,0;24.8878,-2.2061,0;.8707,1.5185,0;6.844,-7.3127,0;23.3749,-3.0755,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;25.3812,-3.0825,0;24.8733,-3.9521,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;23.8734,-3.9432,0;7.864,-5.5863,0;;8.3643,-6.4581,0;26.3652,-3.297,0;25.5434,-4.704,0;29.953,-4.8421,0;28.6206,-5.9534,0;4.8614,-5.5622,0;29.3092,-4.0702,0;28.3243,-4.2437,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;27.9767,-5.1814,0;3.8763,-3.8038,0;3.8529,-6.5537,0;22.3686,-4.8009,0;9.3688,-4.7286,0;21.3686,-4.7953,0;10.3688,-4.7342,0;19.3686,-4.7842,0;12.3687,-4.7453,0;18.3686,-4.7786,0;13.3687,-4.7508,0;16.3687,-4.7675,0;15.3687,-4.762,0;3.8614,-5.5537,0;2.6125,1.5125,0;29.6119,-5.7877,0;26.4655,-4.2989,0;5.354,-6.4324,0;27.1117,-2.6316,0;25.3306,-5.6811,0;30.9378,-4.6685,0;28.273,-6.891,0;5.3687,-4.7005,0;23.3686,-4.8064,0;8.3688,-4.723,0;20.3686,-4.7897,0;11.3687,-4.7397,0;17.3686,-4.7731,0;14.3687,-4.7564,0;-.8653,-.5013,0;9.3642,-6.4666,0;23.6331,-1.7734,0;25.14,-1.7744,0;.8707,2.0185,0;6.5897,-7.7432,0;22.8749,-3.0737,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;29.1387,-3.6001,0;29.7427,-3.821,0;27.8323,-4.1549,0;28.3253,-3.7437,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;27.6538,-5.5632,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;22.3658,-5.3009,0;22.3713,-4.3009,0;9.3715,-4.2286,0;9.366,-5.2286,0;21.3714,-4.2953,0;21.3658,-5.2953,0;10.366,-5.2342,0;10.3715,-4.2342,0;19.3658,-5.2842,0;19.3714,-4.2842,0;12.3715,-4.2453,0;12.3659,-5.2453,0;18.3714,-4.2786,0;18.3658,-5.2786,0;13.3659,-5.2508,0;13.3715,-4.2508,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;3.3614,-5.5494,0;29.9322,-6.1716,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5197190_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197190_s0.sdf