CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190311_s0 (2532511)

Formula C₄₂H₃₇N₇O₉

MW 783.8

InChIKey IJWLYILOSSUYDC-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 102

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 16

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.06

logP 4.2593

PSA 212.42

MR 218.499

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.09494

PM7_Total_Energy_ev -9619.03525

PM7_Electronic_Energy_ev -106437.54524

PM7_Dipole_Debye 3.8134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 719.07

PM7_COSMO_Volue_cubic_ang 906.41

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.4963158229543323

OPENEYE_Name ~{N}-cyclopropyl-~{N}-[[4-[[4-[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4~{H}-1,4-benzoxazine-7-carboxamide

SMILES c1cc2c(c(c1)NCCNC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C7CC7)C(=O)N(C2=O)C8C(=O)NC(=O)CC8

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)CN(C(=O)c1ccc3c(c1)OCC(=O)N3)C1CC1)ccc2

InChI 1/C42H37N7O9/c50-34-17-16-32(39(54)47-34)49-41(56)29-2-1-3-31(36(29)42(49)57)43-18-19-44-37(52)24-8-11-27(12-9-24)45-38(53)25-6-4-23(5-7-25)21-48(28-13-14-28)40(55)26-10-15-30-33(20-26)58-22-35(51)46-30/h1-12,15,20,28,32,43H,13-14,16-19,21-22H2,(H,44,52)(H,45,53)(H,46,51)(H,47,50,54)/f/h44-47H

InChI_3D 1S/C42H37N7O9/c50-34-17-16-32(39(54)47-34)49-41(56)29-2-1-3-31(36(29)42(49)57)43-18-19-44-37(52)24-8-11-27(12-9-24)45-38(53)25-6-4-23(5-7-25)21-48(28-13-14-28)40(55)26-10-15-30-33(20-26)58-22-35(51)46-30/h1-12,15,20,28,32,43H,13-14,16-19,21-22H2,(H,44,52)(H,45,53)(H,46,51)(H,47,50,54)/t32-/m1/s1

AuxInfo 1/1/N:1,2,11,8,9,3,4,6,7,5,12,13,36,37,10,35,33,41,42,14,40,34,20,18,17,19,22,39,15,21,23,38,24,27,28,16,31,30,29,32,25,26,47,48,46,43,44,49,45,52,53,56,55,54,57,50,51,58/E:(4,5)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5;s1;d6;s7;;s2;d15;s3d4;s6d7;s5d14;s8d9;s10;s12d13;d11s16;s14d21;s15;s16;;;;s17;s18;s19;s27;s28;s33;;s36;s29s35;s36s37;s20;;s41;s21s28;s27s29;s25s26s38;s22s30;s23s41;s31s42;s32s39s40;d25;d26;d27;d28;d29;d30;d31;d32;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s44;s46;s47;s48;/rC:-13.0276,8.481,0;-13.8968,8.9868,0;-4.3479,3.5006,0;-5.211,1.9955,0;;-8.6914,4.993,0;-9.5545,3.4879,0;-3.4759,3.0005,0;-4.339,1.4954,0;.8679,-.4977,0;-13.0252,7.4752,0;-7.8194,4.493,0;-8.6825,2.9879,0;.8679,1.5135,0;-14.7636,8.4769,0;-14.7612,7.4698,0;-5.211,2.9955,0;-9.5546,4.488,0;0,1.0056,0;-3.467,1.9954,0;1.7371,0,0;-7.8106,3.4879,0;-13.892,6.9752,0;1.7358,1.0056,0;-15.7221,8.7856,0;-15.7182,7.1562,0;-19.6006,9.2515,0;3.4748,.0023,0;-19.0066,7.6214,0;-6.0785,3.493,0;-10.422,4.9854,0;-.8675,1.5031,0;-18.6562,9.5957,0;3.4735,1.0079,0;-17.8917,8.951,0;-2.7129,-.9271,0;-2.0682,-1.6914,0;-18.0622,7.9656,0;-1.7269,-.7495,0;-2.5995,1.498,0;-13.0216,5.4778,0;-12.1541,4.9803,0;2.6038,-.4989,0;-19.7806,8.2627,0;-16.3122,7.9696,0;-6.9431,2.9904,0;-13.8891,5.9753,0;-11.2866,4.4829,0;-1.732,1.0005,0;-16.0334,9.7359,0;-16.025,6.2044,0;-20.365,9.8963,0;4.3408,-.4978,0;-19.177,6.636,0;-6.0814,4.493,0;-10.425,5.9854,0;-.8704,2.5031,0;2.6012,1.5123,0;-12.5944,8.7308,0;-13.898,9.4868,0;-4.3501,4.0006,0;-5.6436,1.7448,0;-.4326,-.2506,0;-8.6936,5.493,0;-9.9872,3.2373,0;-3.0444,3.2531,0;-4.339,.9954,0;.8677,-.9977,0;-12.5919,7.2256,0;-7.3879,4.7455,0;-8.6825,2.4879,0;.8679,2.0135,0;-18.2727,9.9165,0;-18.9059,10.0289,0;3.6445,1.4777,0;3.966,.9214,0;-17.4217,8.7806,0;-17.6415,9.3838,0;-3.1452,-1.1783,0;-2.8855,-.4578,0;-1.6347,-1.9406,0;-2.3887,-2.0752,0;-17.9747,7.4733,0;-1.2343,-.8352,0;-2.3508,1.9317,0;-2.8483,1.0642,0;-13.2703,5.0441,0;-12.7729,5.9115,0;-11.9054,5.4141,0;-12.4028,4.5466,0;2.6038,-.9989,0;-20.2504,8.0915,0;-6.9416,2.4904,0;-14.3213,5.724,0;-11.2851,3.9829,0;

Duplicates CHEMBL5190311_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.sdf

Formula	C₄₂H₃₇N₇O₉
MW	783.8
InChIKey	IJWLYILOSSUYDC-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	102
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	16
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.06
logP	4.2593
PSA	212.42
MR	218.499
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.09494
PM7_Total_Energy_ev	-9619.03525
PM7_Electronic_Energy_ev	-106437.54524
PM7_Dipole_Debye	3.8134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	719.07
PM7_COSMO_Volue_cubic_ang	906.41
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.4963158229543323
OPENEYE_Name	~{N}-cyclopropyl-~{N}-[[4-[[4-[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4~{H}-1,4-benzoxazine-7-carboxamide
SMILES	c1cc2c(c(c1)NCCNC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C7CC7)C(=O)N(C2=O)C8C(=O)NC(=O)CC8
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)CN(C(=O)c1ccc3c(c1)OCC(=O)N3)C1CC1)ccc2
InChI	1/C42H37N7O9/c50-34-17-16-32(39(54)47-34)49-41(56)29-2-1-3-31(36(29)42(49)57)43-18-19-44-37(52)24-8-11-27(12-9-24)45-38(53)25-6-4-23(5-7-25)21-48(28-13-14-28)40(55)26-10-15-30-33(20-26)58-22-35(51)46-30/h1-12,15,20,28,32,43H,13-14,16-19,21-22H2,(H,44,52)(H,45,53)(H,46,51)(H,47,50,54)/f/h44-47H
InChI_3D	1S/C42H37N7O9/c50-34-17-16-32(39(54)47-34)49-41(56)29-2-1-3-31(36(29)42(49)57)43-18-19-44-37(52)24-8-11-27(12-9-24)45-38(53)25-6-4-23(5-7-25)21-48(28-13-14-28)40(55)26-10-15-30-33(20-26)58-22-35(51)46-30/h1-12,15,20,28,32,43H,13-14,16-19,21-22H2,(H,44,52)(H,45,53)(H,46,51)(H,47,50,54)/t32-/m1/s1
AuxInfo	1/1/N:1,2,11,8,9,3,4,6,7,5,12,13,36,37,10,35,33,41,42,14,40,34,20,18,17,19,22,39,15,21,23,38,24,27,28,16,31,30,29,32,25,26,47,48,46,43,44,49,45,52,53,56,55,54,57,50,51,58/E:(4,5)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5;s1;d6;s7;;s2;d15;s3d4;s6d7;s5d14;s8d9;s10;s12d13;d11s16;s14d21;s15;s16;;;;s17;s18;s19;s27;s28;s33;;s36;s29s35;s36s37;s20;;s41;s21s28;s27s29;s25s26s38;s22s30;s23s41;s31s42;s32s39s40;d25;d26;d27;d28;d29;d30;d31;d32;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s44;s46;s47;s48;/rC:-13.0276,8.481,0;-13.8968,8.9868,0;-4.3479,3.5006,0;-5.211,1.9955,0;;-8.6914,4.993,0;-9.5545,3.4879,0;-3.4759,3.0005,0;-4.339,1.4954,0;.8679,-.4977,0;-13.0252,7.4752,0;-7.8194,4.493,0;-8.6825,2.9879,0;.8679,1.5135,0;-14.7636,8.4769,0;-14.7612,7.4698,0;-5.211,2.9955,0;-9.5546,4.488,0;0,1.0056,0;-3.467,1.9954,0;1.7371,0,0;-7.8106,3.4879,0;-13.892,6.9752,0;1.7358,1.0056,0;-15.7221,8.7856,0;-15.7182,7.1562,0;-19.6006,9.2515,0;3.4748,.0023,0;-19.0066,7.6214,0;-6.0785,3.493,0;-10.422,4.9854,0;-.8675,1.5031,0;-18.6562,9.5957,0;3.4735,1.0079,0;-17.8917,8.951,0;-2.7129,-.9271,0;-2.0682,-1.6914,0;-18.0622,7.9656,0;-1.7269,-.7495,0;-2.5995,1.498,0;-13.0216,5.4778,0;-12.1541,4.9803,0;2.6038,-.4989,0;-19.7806,8.2627,0;-16.3122,7.9696,0;-6.9431,2.9904,0;-13.8891,5.9753,0;-11.2866,4.4829,0;-1.732,1.0005,0;-16.0334,9.7359,0;-16.025,6.2044,0;-20.365,9.8963,0;4.3408,-.4978,0;-19.177,6.636,0;-6.0814,4.493,0;-10.425,5.9854,0;-.8704,2.5031,0;2.6012,1.5123,0;-12.5944,8.7308,0;-13.898,9.4868,0;-4.3501,4.0006,0;-5.6436,1.7448,0;-.4326,-.2506,0;-8.6936,5.493,0;-9.9872,3.2373,0;-3.0444,3.2531,0;-4.339,.9954,0;.8677,-.9977,0;-12.5919,7.2256,0;-7.3879,4.7455,0;-8.6825,2.4879,0;.8679,2.0135,0;-18.2727,9.9165,0;-18.9059,10.0289,0;3.6445,1.4777,0;3.966,.9214,0;-17.4217,8.7806,0;-17.6415,9.3838,0;-3.1452,-1.1783,0;-2.8855,-.4578,0;-1.6347,-1.9406,0;-2.3887,-2.0752,0;-17.9747,7.4733,0;-1.2343,-.8352,0;-2.3508,1.9317,0;-2.8483,1.0642,0;-13.2703,5.0441,0;-12.7729,5.9115,0;-11.9054,5.4141,0;-12.4028,4.5466,0;2.6038,-.9989,0;-20.2504,8.0915,0;-6.9416,2.4904,0;-14.3213,5.724,0;-11.2851,3.9829,0;
Duplicates	CHEMBL5190311_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190311_s0.sdf