CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109952 (10731)

Formula C₃₉H₄₂N₂O₅

MW 618.77

InChIKey NNOFYWJFSHHUJW-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 5.1761

PSA 118.89

MR 177.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.00186

PM7_Total_Energy_ev -7206.79905

PM7_Electronic_Energy_ev -86764.79953

PM7_Dipole_Debye 6.70424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 513.5

PM7_COSMO_Volue_cubic_ang 785.92

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.3657501057194206

OPENEYE_Name (2~{R},6~{R})-2,6-dibenzyl-4-hydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]heptanediamide

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(CC(C(=O)NC4c5ccccc5CC4O)Cc6ccccc6)O

Canonical_SMILES O[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1

InChI 1/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/f/h40-41H

InChI_3D 1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1

AuxInfo 1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,33,34,35,36,27,28,23,24,19,20,37,38,39,21,22,31,32,29,30,25,26,40,41,46,44,45,42,43/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(34,35)(36,37)(38,39)(40,41)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;;;s25s33s35;s26s34s36;s35s36;s25s29;s26s30;d25;d26;s31;s32;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s45;s46;/rC:3.07,-7.1665,0;9.4558,3.8931,0;;12.8115,-2.7785,0;0,-1.0058,0;11.9404,-3.2813,0;4.07,-7.1695,0;2.5675,-6.3019,0;8.4557,3.896,0;9.9583,3.0285,0;.868,.5079,0;12.8174,-1.7728,0;.868,-1.5037,0;11.0753,-2.7785,0;4.5726,-6.2989,0;3.0701,-5.4314,0;7.9531,3.0255,0;9.4556,2.158,0;1.736,0,0;11.9436,-1.275,0;1.736,-1.0071,0;11.0714,-1.7785,0;4.0752,-5.4255,0;8.4505,2.1521,0;4.2093,-3.1935,0;7.9414,-.7295,0;2.6938,.311,0;11.7341,-.29,0;2.6938,-1.3184,0;10.323,-1.1046,0;3.2858,-.5036,0;10.7327,-.1845,0;4.5753,-4.5595,0;7.5754,.6366,0;5.5753,-2.8275,0;6.5754,-1.0955,0;5.0753,-3.6935,0;7.0754,-.2295,0;6.0753,-1.9615,0;4.2093,-2.1935,0;8.8075,-.2295,0;3.3432,-3.6934,0;7.9414,-1.7295,0;4.5862,.6675,0;11.0968,1.5272,0;6.9414,-2.4615,0;2.8199,-7.5995,0;9.7058,4.3261,0;-.4337,.2487,0;13.2438,-3.0297,0;-.4327,-1.2564,0;11.9397,-3.7813,0;4.3193,-7.6028,0;2.0675,-6.3026,0;8.2064,4.3294,0;10.4583,3.0292,0;.868,1.0079,0;13.2505,-1.5228,0;.8677,-2.0037,0;10.6424,-3.0287,0;5.0726,-6.3004,0;2.8188,-4.9991,0;7.4531,3.027,0;9.7069,1.7257,0;2.4905,.7678,0;3.1268,.561,0;12.2314,-.2377,0;11.7342,.21,0;2.4904,-1.7752,0;10.0291,-1.5091,0;3.6574,-.8382,0;10.2572,-.03,0;5.0083,-4.8095,0;4.1423,-4.3095,0;7.1424,.8866,0;8.0084,.3865,0;6.0083,-3.0775,0;5.1423,-2.5775,0;6.1424,-.8454,0;7.0084,-1.3455,0;5.5083,-3.9435,0;6.6424,.0206,0;5.6423,-1.7115,0;4.6423,-1.9435,0;8.8075,.2705,0;5.0617,.513,0;11.5723,1.6816,0;6.9413,-2.9615,0;

Duplicates CHEMBL109952;CHEMBL342135_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.sdf

Formula	C₃₉H₄₂N₂O₅
MW	618.77
InChIKey	NNOFYWJFSHHUJW-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	5.1761
PSA	118.89
MR	177.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.00186
PM7_Total_Energy_ev	-7206.79905
PM7_Electronic_Energy_ev	-86764.79953
PM7_Dipole_Debye	6.70424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	513.5
PM7_COSMO_Volue_cubic_ang	785.92
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.3657501057194206
OPENEYE_Name	(2~{R},6~{R})-2,6-dibenzyl-4-hydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]heptanediamide
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(CC(C(=O)NC4c5ccccc5CC4O)Cc6ccccc6)O
Canonical_SMILES	O[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
InChI	1/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/f/h40-41H
InChI_3D	1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
AuxInfo	1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,33,34,35,36,27,28,23,24,19,20,37,38,39,21,22,31,32,29,30,25,26,40,41,46,44,45,42,43/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(34,35)(36,37)(38,39)(40,41)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;;;s25s33s35;s26s34s36;s35s36;s25s29;s26s30;d25;d26;s31;s32;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s45;s46;/rC:3.07,-7.1665,0;9.4558,3.8931,0;;12.8115,-2.7785,0;0,-1.0058,0;11.9404,-3.2813,0;4.07,-7.1695,0;2.5675,-6.3019,0;8.4557,3.896,0;9.9583,3.0285,0;.868,.5079,0;12.8174,-1.7728,0;.868,-1.5037,0;11.0753,-2.7785,0;4.5726,-6.2989,0;3.0701,-5.4314,0;7.9531,3.0255,0;9.4556,2.158,0;1.736,0,0;11.9436,-1.275,0;1.736,-1.0071,0;11.0714,-1.7785,0;4.0752,-5.4255,0;8.4505,2.1521,0;4.2093,-3.1935,0;7.9414,-.7295,0;2.6938,.311,0;11.7341,-.29,0;2.6938,-1.3184,0;10.323,-1.1046,0;3.2858,-.5036,0;10.7327,-.1845,0;4.5753,-4.5595,0;7.5754,.6366,0;5.5753,-2.8275,0;6.5754,-1.0955,0;5.0753,-3.6935,0;7.0754,-.2295,0;6.0753,-1.9615,0;4.2093,-2.1935,0;8.8075,-.2295,0;3.3432,-3.6934,0;7.9414,-1.7295,0;4.5862,.6675,0;11.0968,1.5272,0;6.9414,-2.4615,0;2.8199,-7.5995,0;9.7058,4.3261,0;-.4337,.2487,0;13.2438,-3.0297,0;-.4327,-1.2564,0;11.9397,-3.7813,0;4.3193,-7.6028,0;2.0675,-6.3026,0;8.2064,4.3294,0;10.4583,3.0292,0;.868,1.0079,0;13.2505,-1.5228,0;.8677,-2.0037,0;10.6424,-3.0287,0;5.0726,-6.3004,0;2.8188,-4.9991,0;7.4531,3.027,0;9.7069,1.7257,0;2.4905,.7678,0;3.1268,.561,0;12.2314,-.2377,0;11.7342,.21,0;2.4904,-1.7752,0;10.0291,-1.5091,0;3.6574,-.8382,0;10.2572,-.03,0;5.0083,-4.8095,0;4.1423,-4.3095,0;7.1424,.8866,0;8.0084,.3865,0;6.0083,-3.0775,0;5.1423,-2.5775,0;6.1424,-.8454,0;7.0084,-1.3455,0;5.5083,-3.9435,0;6.6424,.0206,0;5.6423,-1.7115,0;4.6423,-1.9435,0;8.8075,.2705,0;5.0617,.513,0;11.5723,1.6816,0;6.9413,-2.9615,0;
Duplicates	CHEMBL109952;CHEMBL342135_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109952.sdf