CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198411_s0 (2541334)

Formula C₃₃H₃₈N₆O₁₁

MW 694.7

InChIKey QRYILJVNTYJYEU-RBBTXQMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 23

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 17

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.42

logP 1.9362

PSA 238.64

MR 180.162

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.7434

PM7_Total_Energy_ev -8931.90314

PM7_Electronic_Energy_ev -102468.18925

PM7_Dipole_Debye 7.72434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 578.81

PM7_COSMO_Volue_cubic_ang 810.79

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 4.3090436203466895

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

SMILES c1cc2c(c(c1)OCC(=O)NCCOCC(=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)COCCNC(=O)COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C33H38N6O11/c40-25-14-13-23(31(45)37-25)39-32(46)22-6-5-7-24(29(22)33(39)47)50-19-27(42)34-16-17-49-18-28(43)36-21-11-9-20(10-12-21)30(44)35-15-4-2-1-3-8-26(41)38-48/h5-7,9-12,23,48H,1-4,8,13-19H2,(H,34,42)(H,35,44)(H,36,43)(H,38,41)(H,37,40,45)/f/h34-38H

InChI_3D 1S/C33H38N6O11/c40-25-14-13-23(31(45)37-25)39-32(46)22-6-5-7-24(29(22)33(39)47)50-19-27(42)34-16-17-49-18-28(43)36-21-11-9-20(10-12-21)30(44)35-15-4-2-1-3-8-26(41)38-48/h5-7,9-12,23,48H,1-4,8,13-19H2,(H,34,42)(H,35,44)(H,36,43)(H,38,41)(H,37,40,45)/t23-/m0/s1

AuxInfo 1/1/N:28,29,27,30,1,2,7,24,3,4,5,6,22,21,31,32,33,25,26,10,11,8,23,12,15,18,20,19,9,17,16,13,14,38,37,36,34,39,35,42,45,47,46,44,43,40,41,48,50,49/E:(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;;;s10;;;;s15;s21;s16s22;s18;s19;s20;s24;s27;s28;s29;s30;;s32;s15s16;s13s14s23;s11s19;s17s31;s20s32;s18;d13;d14;d15;d16;d17;d18;d19;d20;s39;s12s26;s25s33;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;s36;s37;s38;s39;s48;/rC:;.868,.5079,0;-8.6718,-7.006,0;-9.5385,-5.503,0;-7.801,-6.5039,0;-8.6677,-5.0009,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-9.5361,-6.503,0;-7.7945,-5.4988,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-10.4024,-7.0025,0;-17.3323,-9.9986,0;-6.0625,-5.4998,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-16.466,-9.4991,0;-5.1962,-5.0003,0;.0011,-3.0032,0;-15.5997,-8.9996,0;-14.7334,-8.5001,0;-13.8671,-8.0006,0;-13.0008,-7.5011,0;-12.1345,-7.0016,0;-2.5972,-3.5017,0;-3.4635,-4.0013,0;6.7536,-.2023,0;3.2858,-.5036,0;-6.9282,-4.9993,0;-11.2682,-6.5021,0;-1.7309,-3.0022,0;-18.1981,-9.4981,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.403,-8.0025,0;-17.3329,-10.9986,0;-6.063,-6.4998,0;-.8657,-4.5027,0;-19.0644,-9.9977,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-.4337,.2487,0;.868,1.0079,0;-8.6728,-7.506,0;-9.9717,-5.2534,0;-7.3689,-6.7555,0;-8.6689,-4.5009,0;-.4327,-1.2564,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-16.2163,-9.9323,0;-16.7158,-9.066,0;-4.9464,-5.4334,0;-5.4459,-4.5671,0;.2509,-3.4364,0;-.2486,-2.5701,0;-15.35,-9.4328,0;-15.8495,-8.5665,0;-14.4837,-8.9333,0;-14.9832,-8.0669,0;-13.6173,-8.4337,0;-14.1169,-7.5674,0;-12.751,-7.9342,0;-13.2506,-7.0679,0;-11.8847,-7.4347,0;-12.3842,-6.5684,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;7.2238,-.3724,0;-6.9279,-4.4993,0;-11.2679,-6.0021,0;-1.7306,-2.5022,0;-18.1978,-8.9981,0;-19.4973,-9.7474,0;

Duplicates CHEMBL5198411_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.sdf

Formula	C₃₃H₃₈N₆O₁₁
MW	694.7
InChIKey	QRYILJVNTYJYEU-RBBTXQMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	23
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	17
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.42
logP	1.9362
PSA	238.64
MR	180.162
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.7434
PM7_Total_Energy_ev	-8931.90314
PM7_Electronic_Energy_ev	-102468.18925
PM7_Dipole_Debye	7.72434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	578.81
PM7_COSMO_Volue_cubic_ang	810.79
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	4.3090436203466895
OPENEYE_Name	4-[[2-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]acetyl]amino]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCC(=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)COCCNC(=O)COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C33H38N6O11/c40-25-14-13-23(31(45)37-25)39-32(46)22-6-5-7-24(29(22)33(39)47)50-19-27(42)34-16-17-49-18-28(43)36-21-11-9-20(10-12-21)30(44)35-15-4-2-1-3-8-26(41)38-48/h5-7,9-12,23,48H,1-4,8,13-19H2,(H,34,42)(H,35,44)(H,36,43)(H,38,41)(H,37,40,45)/f/h34-38H
InChI_3D	1S/C33H38N6O11/c40-25-14-13-23(31(45)37-25)39-32(46)22-6-5-7-24(29(22)33(39)47)50-19-27(42)34-16-17-49-18-28(43)36-21-11-9-20(10-12-21)30(44)35-15-4-2-1-3-8-26(41)38-48/h5-7,9-12,23,48H,1-4,8,13-19H2,(H,34,42)(H,35,44)(H,36,43)(H,38,41)(H,37,40,45)/t23-/m0/s1
AuxInfo	1/1/N:28,29,27,30,1,2,7,24,3,4,5,6,22,21,31,32,33,25,26,10,11,8,23,12,15,18,20,19,9,17,16,13,14,38,37,36,34,39,35,42,45,47,46,44,43,40,41,48,50,49/E:(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;d8;s3d4;s5d6;d7s9;s8;s9;;;s10;;;;s15;s21;s16s22;s18;s19;s20;s24;s27;s28;s29;s30;;s32;s15s16;s13s14s23;s11s19;s17s31;s20s32;s18;d13;d14;d15;d16;d17;d18;d19;d20;s39;s12s26;s25s33;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;s36;s37;s38;s39;s48;/rC:;.868,.5079,0;-8.6718,-7.006,0;-9.5385,-5.503,0;-7.801,-6.5039,0;-8.6677,-5.0009,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-9.5361,-6.503,0;-7.7945,-5.4988,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-10.4024,-7.0025,0;-17.3323,-9.9986,0;-6.0625,-5.4998,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-16.466,-9.4991,0;-5.1962,-5.0003,0;.0011,-3.0032,0;-15.5997,-8.9996,0;-14.7334,-8.5001,0;-13.8671,-8.0006,0;-13.0008,-7.5011,0;-12.1345,-7.0016,0;-2.5972,-3.5017,0;-3.4635,-4.0013,0;6.7536,-.2023,0;3.2858,-.5036,0;-6.9282,-4.9993,0;-11.2682,-6.5021,0;-1.7309,-3.0022,0;-18.1981,-9.4981,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.403,-8.0025,0;-17.3329,-10.9986,0;-6.063,-6.4998,0;-.8657,-4.5027,0;-19.0644,-9.9977,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-.4337,.2487,0;.868,1.0079,0;-8.6728,-7.506,0;-9.9717,-5.2534,0;-7.3689,-6.7555,0;-8.6689,-4.5009,0;-.4327,-1.2564,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-16.2163,-9.9323,0;-16.7158,-9.066,0;-4.9464,-5.4334,0;-5.4459,-4.5671,0;.2509,-3.4364,0;-.2486,-2.5701,0;-15.35,-9.4328,0;-15.8495,-8.5665,0;-14.4837,-8.9333,0;-14.9832,-8.0669,0;-13.6173,-8.4337,0;-14.1169,-7.5674,0;-12.751,-7.9342,0;-13.2506,-7.0679,0;-11.8847,-7.4347,0;-12.3842,-6.5684,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;7.2238,-.3724,0;-6.9279,-4.4993,0;-11.2679,-6.0021,0;-1.7306,-2.5022,0;-18.1978,-8.9981,0;-19.4973,-9.7474,0;
Duplicates	CHEMBL5198411_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198411_s0.sdf