CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194900_s0 (2537553)

Formula C₄₀H₅₃N₇O₁₃

MW 839.9

InChIKey VYDLBMZXZRXKND-RKHQEEPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 20

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 2.4822

PSA 269.13

MR 219.879

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.0581

PM7_Total_Energy_ev -10770.76426

PM7_Electronic_Energy_ev -141102.70012

PM7_Dipole_Debye 5.95313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 663.92

PM7_COSMO_Volue_cubic_ang 994.06

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.5746543891342166

OPENEYE_Name 4-[3-[2-[2-[2-[2-[[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide

SMILES c1cc2c(c(c1)NCC(=O)NCCOCCOCCOCCOCCC(=O)Nc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)C(=O)N(C2=O)C4C(=O)NC(=O)CC4

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C40H53N7O13/c48-32-14-13-31(38(53)45-32)47-39(54)29-6-5-7-30(36(29)40(47)55)43-26-35(51)41-17-19-58-21-23-60-25-24-59-22-20-57-18-15-33(49)44-28-11-9-27(10-12-28)37(52)42-16-4-2-1-3-8-34(50)46-56/h5-7,9-12,31,43,56H,1-4,8,13-26H2,(H,41,51)(H,42,52)(H,44,49)(H,46,50)(H,45,48,53)/f/h41-42,44-46H

InChI_3D 1S/C40H53N7O13/c48-32-14-13-31(38(53)45-32)47-39(54)29-6-5-7-30(36(29)40(47)55)43-26-35(51)41-17-19-58-21-23-60-25-24-59-22-20-57-18-15-33(49)44-28-11-9-27(10-12-28)37(52)42-16-4-2-1-3-8-34(50)46-56/h5-7,9-12,31,43,56H,1-4,8,13-26H2,(H,41,51)(H,42,52)(H,44,49)(H,46,50)(H,45,48,53)/t31-/m1/s1

AuxInfo 1/1/N:28,29,27,30,1,2,5,25,3,4,6,7,22,21,24,31,32,33,34,35,36,37,38,39,40,26,10,11,8,12,23,15,18,19,20,9,17,16,13,14,46,45,44,43,41,47,42,50,53,54,55,52,51,48,49,56,57,58,59,60/E:(9,10)(11,12)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;s6d7;d5s9;s8;s9;;;s10;;;;s15;s21;s16s22;s18;s19;s20;s25;s27;s28;s29;s30;;s24;s32;;;s35;s36;;s39;s15s16;s13s14s23;s11s18;s12s26;s17s31;s20s32;s19;d13;d14;d15;d16;d17;d18;d19;d20;s47;s33s35;s34s36;s37s39;s38s40;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s43;s44;s45;s46;s47;s56;/rC:;.868,.5079,0;-17.3349,-12.0012,0;-18.2015,-10.4981,0;0,-1.0058,0;-16.4641,-11.4991,0;-17.3307,-9.996,0;1.736,0,0;1.736,-1.0071,0;-18.1992,-11.4982,0;-16.4576,-10.4939,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-19.0655,-11.9977,0;-14.7255,-10.4949,0;-25.9954,-14.9938,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-13.8592,-9.9954,0;-25.1291,-14.4942,0;.0011,-3.0032,0;-24.2628,-13.9947,0;-23.3965,-13.4952,0;-22.5302,-12.9957,0;-21.6639,-12.4962,0;-20.7976,-11.9967,0;-2.5972,-3.5017,0;-12.9929,-9.4959,0;-3.4635,-4.0013,0;-11.2603,-8.4969,0;-5.1962,-5.0003,0;-10.394,-7.9974,0;-6.0625,-5.4998,0;-8.6614,-6.9983,0;-7.7951,-6.4988,0;6.7536,-.2023,0;3.2858,-.5036,0;-15.5913,-9.9944,0;.8674,-2.5037,0;-19.9313,-11.4972,0;-1.7309,-3.0022,0;-26.8612,-14.4933,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.0661,-12.9977,0;-14.7261,-11.4949,0;-25.996,-15.9938,0;-.8657,-4.5027,0;-27.7275,-14.9928,0;-12.1266,-8.9964,0;-4.3298,-4.5008,0;-9.5277,-7.4978,0;-6.9288,-5.9993,0;-.4337,.2487,0;.868,1.0079,0;-17.3359,-12.5012,0;-18.6348,-10.2485,0;-.4327,-1.2564,0;-16.0319,-11.7506,0;-17.3319,-9.496,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-13.6095,-10.4286,0;-14.109,-9.5622,0;-24.8793,-14.9274,0;-25.3789,-14.0611,0;.2509,-3.4364,0;-.2486,-2.5701,0;-24.013,-14.4279,0;-24.5125,-13.5616,0;-23.1467,-13.9284,0;-23.6462,-13.0621,0;-22.2804,-13.4289,0;-22.7799,-12.5626,0;-21.4141,-12.9294,0;-21.9136,-12.063,0;-20.5478,-12.4298,0;-21.0473,-11.5635,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;-12.7432,-9.929,0;-13.2427,-9.0627,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-11.5101,-8.0637,0;-11.0105,-8.93,0;-4.9464,-5.4334,0;-5.4459,-4.5671,0;-10.1442,-8.4305,0;-10.6438,-7.5642,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-8.9111,-6.5652,0;-8.4116,-7.4315,0;-7.5453,-6.932,0;-8.0448,-6.0657,0;7.2238,-.3724,0;-15.591,-9.4944,0;1.3003,-2.7539,0;-19.931,-10.9972,0;-1.7306,-2.5022,0;-26.8609,-13.9933,0;-28.1603,-14.7425,0;

Duplicates CHEMBL5194900_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.sdf

Formula	C₄₀H₅₃N₇O₁₃
MW	839.9
InChIKey	VYDLBMZXZRXKND-RKHQEEPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	20
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	2.4822
PSA	269.13
MR	219.879
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.0581
PM7_Total_Energy_ev	-10770.76426
PM7_Electronic_Energy_ev	-141102.70012
PM7_Dipole_Debye	5.95313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	663.92
PM7_COSMO_Volue_cubic_ang	994.06
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.5746543891342166
OPENEYE_Name	4-[3-[2-[2-[2-[2-[[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc2c(c(c1)NCC(=O)NCCOCCOCCOCCOCCC(=O)Nc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)C(=O)N(C2=O)C4C(=O)NC(=O)CC4
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C40H53N7O13/c48-32-14-13-31(38(53)45-32)47-39(54)29-6-5-7-30(36(29)40(47)55)43-26-35(51)41-17-19-58-21-23-60-25-24-59-22-20-57-18-15-33(49)44-28-11-9-27(10-12-28)37(52)42-16-4-2-1-3-8-34(50)46-56/h5-7,9-12,31,43,56H,1-4,8,13-26H2,(H,41,51)(H,42,52)(H,44,49)(H,46,50)(H,45,48,53)/f/h41-42,44-46H
InChI_3D	1S/C40H53N7O13/c48-32-14-13-31(38(53)45-32)47-39(54)29-6-5-7-30(36(29)40(47)55)43-26-35(51)41-17-19-58-21-23-60-25-24-59-22-20-57-18-15-33(49)44-28-11-9-27(10-12-28)37(52)42-16-4-2-1-3-8-34(50)46-56/h5-7,9-12,31,43,56H,1-4,8,13-26H2,(H,41,51)(H,42,52)(H,44,49)(H,46,50)(H,45,48,53)/t31-/m1/s1
AuxInfo	1/1/N:28,29,27,30,1,2,5,25,3,4,6,7,22,21,24,31,32,33,34,35,36,37,38,39,40,26,10,11,8,12,23,15,18,19,20,9,17,16,13,14,46,45,44,43,41,47,42,50,53,54,55,52,51,48,49,56,57,58,59,60/E:(9,10)(11,12)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;s6d7;d5s9;s8;s9;;;s10;;;;s15;s21;s16s22;s18;s19;s20;s25;s27;s28;s29;s30;;s24;s32;;;s35;s36;;s39;s15s16;s13s14s23;s11s18;s12s26;s17s31;s20s32;s19;d13;d14;d15;d16;d17;d18;d19;d20;s47;s33s35;s34s36;s37s39;s38s40;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s43;s44;s45;s46;s47;s56;/rC:;.868,.5079,0;-17.3349,-12.0012,0;-18.2015,-10.4981,0;0,-1.0058,0;-16.4641,-11.4991,0;-17.3307,-9.996,0;1.736,0,0;1.736,-1.0071,0;-18.1992,-11.4982,0;-16.4576,-10.4939,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-19.0655,-11.9977,0;-14.7255,-10.4949,0;-25.9954,-14.9938,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-13.8592,-9.9954,0;-25.1291,-14.4942,0;.0011,-3.0032,0;-24.2628,-13.9947,0;-23.3965,-13.4952,0;-22.5302,-12.9957,0;-21.6639,-12.4962,0;-20.7976,-11.9967,0;-2.5972,-3.5017,0;-12.9929,-9.4959,0;-3.4635,-4.0013,0;-11.2603,-8.4969,0;-5.1962,-5.0003,0;-10.394,-7.9974,0;-6.0625,-5.4998,0;-8.6614,-6.9983,0;-7.7951,-6.4988,0;6.7536,-.2023,0;3.2858,-.5036,0;-15.5913,-9.9944,0;.8674,-2.5037,0;-19.9313,-11.4972,0;-1.7309,-3.0022,0;-26.8612,-14.4933,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.0661,-12.9977,0;-14.7261,-11.4949,0;-25.996,-15.9938,0;-.8657,-4.5027,0;-27.7275,-14.9928,0;-12.1266,-8.9964,0;-4.3298,-4.5008,0;-9.5277,-7.4978,0;-6.9288,-5.9993,0;-.4337,.2487,0;.868,1.0079,0;-17.3359,-12.5012,0;-18.6348,-10.2485,0;-.4327,-1.2564,0;-16.0319,-11.7506,0;-17.3319,-9.496,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-13.6095,-10.4286,0;-14.109,-9.5622,0;-24.8793,-14.9274,0;-25.3789,-14.0611,0;.2509,-3.4364,0;-.2486,-2.5701,0;-24.013,-14.4279,0;-24.5125,-13.5616,0;-23.1467,-13.9284,0;-23.6462,-13.0621,0;-22.2804,-13.4289,0;-22.7799,-12.5626,0;-21.4141,-12.9294,0;-21.9136,-12.063,0;-20.5478,-12.4298,0;-21.0473,-11.5635,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;-12.7432,-9.929,0;-13.2427,-9.0627,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-11.5101,-8.0637,0;-11.0105,-8.93,0;-4.9464,-5.4334,0;-5.4459,-4.5671,0;-10.1442,-8.4305,0;-10.6438,-7.5642,0;-6.3122,-5.0666,0;-5.8127,-5.9329,0;-8.9111,-6.5652,0;-8.4116,-7.4315,0;-7.5453,-6.932,0;-8.0448,-6.0657,0;7.2238,-.3724,0;-15.591,-9.4944,0;1.3003,-2.7539,0;-19.931,-10.9972,0;-1.7306,-2.5022,0;-26.8609,-13.9933,0;-28.1603,-14.7425,0;
Duplicates	CHEMBL5194900_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194900_s0.sdf