CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185340_s0_p7 (2527120)

Formula C₄₆H₄₆N₇O₈

MW 824.91

InChIKey MEDUQLBQEFPTCG-XYZSVUERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.66

logP 4.7435

PSA 197.37

MR 239.776

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.86599

PM7_Total_Energy_ev -9927.88537

PM7_Electronic_Energy_ev -133357.46424

PM7_Dipole_Debye 24.87148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev -6.476

PM7_COSMO_Area_square_ang 674.38

PM7_COSMO_Volue_cubic_ang 1007.94

PM7_Electron_Affinity_ev 6.476

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 4.099

PM7_Global_Hardness_ev 2.0495

PM7_Global_Softness_ev 0.4879238838741156

PM7_Chemical_Potential_ev -8.5255

PM7_Electronigativity_ev 8.5255

PM7_Back_Donation_Energy_ev -0.512375

PM7_Electrophilicity_ev 17.732166443034888

OPENEYE_Name ~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-4-(5-isopropenyl-2-isopropoxy-phenyl)-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide

SMILES c1cc2c(c(c1)NCCCCNC(=O)c3ccc(cc3)CNC(=O)C4=CC5=C(C=[N+](C(=O)C5=N4)C)c6cc(ccc6OC(C)C)C(=C)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(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1cc(ccc1OC(C)C)C(=C)C)C)ccc2

InChI 1/C46H45N7O8/c1-25(2)29-15-17-37(61-26(3)4)31(21-29)33-24-52(5)46(60)40-32(33)22-35(50-40)42(56)49-23-27-11-13-28(14-12-27)41(55)48-20-7-6-19-47-34-10-8-9-30-39(34)45(59)53(44(30)58)36-16-18-38(54)51-43(36)57/h8-15,17,21-22,24,26,36H,1,6-7,16,18-20,23H2,2-5H3,(H3-,47,48,49,51,54,55,56,57,59)/p+1/fC46H46N7O8/h47-49,51H/q+1

InChI_3D 1S/C46H46N7O8/c1-25(2)29-15-17-37(61-26(3)4)31(21-29)33-24-52(5)46(60)40-32(33)22-35(50-40)42(56)49-23-27-11-13-28(14-12-27)41(55)48-20-7-6-19-47-34-10-8-9-30-39(34)45(59)53(44(30)58)36-16-18-38(54)51-43(36)57/h8-15,17,21-22,24,26,36,47H,1,6-7,16,18-20,23H2,2-5H3,(H,48,55)(H,49,56)(H,51,54,57)/t36-/m1/s1

AuxInfo 1/6/N:30,37,38,39,40,42,43,1,2,8,6,7,3,4,5,35,9,34,44,45,10,19,41,20,31,46,16,14,15,11,12,24,21,17,25,36,18,28,13,26,32,33,29,22,23,27,51,52,53,49,47,50,48,57,59,60,58,54,55,56,61/E:(3,4)(11,12)(13,14)/F:m/E:m/CRV:52+1,54-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;;s2;s10;d11;s3d4;s5d10;s6d7;d8s13;s9d12;;;s12s20;s11;s13;s19d21;d19;s24;s26;;;;s15d30;s14;s25;s28;s34;s29s35;s31;;;;s16;;s42;s42;s43;s38s39;s28s29;s22s23s36;s25d26;d20s27s40;s17s44;s32s45;s33s41;d22;d23;d27;d28;d29;d32;d33;s18s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s30;s30;s34;s34;s35;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s51;s52;s53;/rC:;.868,.5079,0;7.7927,-5.2551,0;6.9243,-6.7571,0;11.8313,-13.0975,0;8.6629,-5.7582,0;7.7946,-7.2602,0;0,-1.0058,0;12.8365,-13.1011,0;11.8375,-11.3625,0;1.736,0,0;12.8427,-11.3661,0;1.736,-1.0071,0;6.9278,-5.7571,0;11.3369,-12.2283,0;8.6683,-6.7633,0;.868,-1.5037,0;13.3473,-12.2354,0;12.2366,-8.7668,0;14.7243,-9.8459,0;13.7186,-9.8511,0;2.6938,.311,0;2.6938,-1.3184,0;13.2214,-8.977,0;12.1318,-7.7653,0;13.7255,-8.1051,0;14.7255,-8.1097,0;6.5712,.7861,0;5.9811,-.8454,0;9.8338,-13.0889,0;10.3369,-12.2247,0;6.062,-5.2566,0;11.2661,-7.2648,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;9.84,-11.3569,0;15.3411,-13.9746,0;15.712,-12.6099,0;16.2277,-8.9744,0;9.534,-7.2638,0;2.5985,-4.2547,0;3.4642,-4.7552,0;1.7328,-3.7542,0;4.33,-5.2557,0;14.8442,-13.1068,0;6.7536,-.2023,0;3.2858,-.5036,0;13.0522,-7.3562,0;15.2277,-8.9752,0;.867,-3.2537,0;5.1957,-5.7561,0;10.3998,-7.7643,0;3.0029,1.262,0;3.0028,-2.2695,0;15.2265,-7.2442,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.0626,-4.2566,0;11.2666,-6.2648,0;14.3473,-12.239,0;-.4337,.2487,0;.868,1.0079,0;7.7922,-4.7551,0;6.4908,-7.0063,0;11.5791,-13.5293,0;9.0953,-5.5071,0;7.7928,-7.7602,0;-.4327,-1.2564,0;13.0837,-13.5357,0;11.5884,-10.929,0;11.8648,-9.1011,0;14.9753,-10.2783,0;9.3338,-13.0871,0;10.0823,-13.5228,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;10.2739,-11.1084,0;9.4061,-11.6053,0;9.5916,-10.923,0;14.9072,-14.2231,0;15.775,-13.7262,0;15.5895,-14.4085,0;15.9604,-13.0438,0;15.4635,-12.176,0;16.1459,-12.3615,0;16.2274,-8.4744,0;16.2281,-9.4744,0;16.7277,-8.974,0;9.7843,-6.8309,0;9.2838,-7.6967,0;2.8487,-3.8218,0;2.3483,-4.6875,0;3.7145,-4.3223,0;3.214,-5.188,0;1.4825,-4.1871,0;1.983,-3.3213,0;4.5802,-4.8228,0;4.0797,-5.6885,0;14.4103,-13.3553,0;7.2238,-.3724,0;.4339,-3.5035,0;5.1954,-6.2561,0;10.3995,-8.2643,0;

Duplicates CHEMBL5185340_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.sdf

Formula	C₄₆H₄₆N₇O₈
MW	824.91
InChIKey	MEDUQLBQEFPTCG-XYZSVUERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.66
logP	4.7435
PSA	197.37
MR	239.776
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.86599
PM7_Total_Energy_ev	-9927.88537
PM7_Electronic_Energy_ev	-133357.46424
PM7_Dipole_Debye	24.87148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	-6.476
PM7_COSMO_Area_square_ang	674.38
PM7_COSMO_Volue_cubic_ang	1007.94
PM7_Electron_Affinity_ev	6.476
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	4.099
PM7_Global_Hardness_ev	2.0495
PM7_Global_Softness_ev	0.4879238838741156
PM7_Chemical_Potential_ev	-8.5255
PM7_Electronigativity_ev	8.5255
PM7_Back_Donation_Energy_ev	-0.512375
PM7_Electrophilicity_ev	17.732166443034888
OPENEYE_Name	~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-4-(5-isopropenyl-2-isopropoxy-phenyl)-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide
SMILES	c1cc2c(c(c1)NCCCCNC(=O)c3ccc(cc3)CNC(=O)C4=CC5=C(C=[N+](C(=O)C5=N4)C)c6cc(ccc6OC(C)C)C(=C)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(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1cc(ccc1OC(C)C)C(=C)C)C)ccc2
InChI	1/C46H45N7O8/c1-25(2)29-15-17-37(61-26(3)4)31(21-29)33-24-52(5)46(60)40-32(33)22-35(50-40)42(56)49-23-27-11-13-28(14-12-27)41(55)48-20-7-6-19-47-34-10-8-9-30-39(34)45(59)53(44(30)58)36-16-18-38(54)51-43(36)57/h8-15,17,21-22,24,26,36H,1,6-7,16,18-20,23H2,2-5H3,(H3-,47,48,49,51,54,55,56,57,59)/p+1/fC46H46N7O8/h47-49,51H/q+1
InChI_3D	1S/C46H46N7O8/c1-25(2)29-15-17-37(61-26(3)4)31(21-29)33-24-52(5)46(60)40-32(33)22-35(50-40)42(56)49-23-27-11-13-28(14-12-27)41(55)48-20-7-6-19-47-34-10-8-9-30-39(34)45(59)53(44(30)58)36-16-18-38(54)51-43(36)57/h8-15,17,21-22,24,26,36,47H,1,6-7,16,18-20,23H2,2-5H3,(H,48,55)(H,49,56)(H,51,54,57)/t36-/m1/s1
AuxInfo	1/6/N:30,37,38,39,40,42,43,1,2,8,6,7,3,4,5,35,9,34,44,45,10,19,41,20,31,46,16,14,15,11,12,24,21,17,25,36,18,28,13,26,32,33,29,22,23,27,51,52,53,49,47,50,48,57,59,60,58,54,55,56,61/E:(3,4)(11,12)(13,14)/F:m/E:m/CRV:52+1,54-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;;s2;s10;d11;s3d4;s5d10;s6d7;d8s13;s9d12;;;s12s20;s11;s13;s19d21;d19;s24;s26;;;;s15d30;s14;s25;s28;s34;s29s35;s31;;;;s16;;s42;s42;s43;s38s39;s28s29;s22s23s36;s25d26;d20s27s40;s17s44;s32s45;s33s41;d22;d23;d27;d28;d29;d32;d33;s18s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s30;s30;s34;s34;s35;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s51;s52;s53;/rC:;.868,.5079,0;7.7927,-5.2551,0;6.9243,-6.7571,0;11.8313,-13.0975,0;8.6629,-5.7582,0;7.7946,-7.2602,0;0,-1.0058,0;12.8365,-13.1011,0;11.8375,-11.3625,0;1.736,0,0;12.8427,-11.3661,0;1.736,-1.0071,0;6.9278,-5.7571,0;11.3369,-12.2283,0;8.6683,-6.7633,0;.868,-1.5037,0;13.3473,-12.2354,0;12.2366,-8.7668,0;14.7243,-9.8459,0;13.7186,-9.8511,0;2.6938,.311,0;2.6938,-1.3184,0;13.2214,-8.977,0;12.1318,-7.7653,0;13.7255,-8.1051,0;14.7255,-8.1097,0;6.5712,.7861,0;5.9811,-.8454,0;9.8338,-13.0889,0;10.3369,-12.2247,0;6.062,-5.2566,0;11.2661,-7.2648,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;9.84,-11.3569,0;15.3411,-13.9746,0;15.712,-12.6099,0;16.2277,-8.9744,0;9.534,-7.2638,0;2.5985,-4.2547,0;3.4642,-4.7552,0;1.7328,-3.7542,0;4.33,-5.2557,0;14.8442,-13.1068,0;6.7536,-.2023,0;3.2858,-.5036,0;13.0522,-7.3562,0;15.2277,-8.9752,0;.867,-3.2537,0;5.1957,-5.7561,0;10.3998,-7.7643,0;3.0029,1.262,0;3.0028,-2.2695,0;15.2265,-7.2442,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.0626,-4.2566,0;11.2666,-6.2648,0;14.3473,-12.239,0;-.4337,.2487,0;.868,1.0079,0;7.7922,-4.7551,0;6.4908,-7.0063,0;11.5791,-13.5293,0;9.0953,-5.5071,0;7.7928,-7.7602,0;-.4327,-1.2564,0;13.0837,-13.5357,0;11.5884,-10.929,0;11.8648,-9.1011,0;14.9753,-10.2783,0;9.3338,-13.0871,0;10.0823,-13.5228,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;10.2739,-11.1084,0;9.4061,-11.6053,0;9.5916,-10.923,0;14.9072,-14.2231,0;15.775,-13.7262,0;15.5895,-14.4085,0;15.9604,-13.0438,0;15.4635,-12.176,0;16.1459,-12.3615,0;16.2274,-8.4744,0;16.2281,-9.4744,0;16.7277,-8.974,0;9.7843,-6.8309,0;9.2838,-7.6967,0;2.8487,-3.8218,0;2.3483,-4.6875,0;3.7145,-4.3223,0;3.214,-5.188,0;1.4825,-4.1871,0;1.983,-3.3213,0;4.5802,-4.8228,0;4.0797,-5.6885,0;14.4103,-13.3553,0;7.2238,-.3724,0;.4339,-3.5035,0;5.1954,-6.2561,0;10.3995,-8.2643,0;
Duplicates	CHEMBL5185340_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185340_s0_p7.sdf