CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107369 (7864)

Formula C₃₅H₄₂N₂O₆

MW 586.73

InChIKey VAOHFAMLPUSOPR-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.29

logP 5.7169

PSA 113.96

MR 165.301

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.45948

PM7_Total_Energy_ev -7011.60861

PM7_Electronic_Energy_ev -81246.63255

PM7_Dipole_Debye 4.16222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 514.39

PM7_COSMO_Volue_cubic_ang 769.81

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.38523620615911

OPENEYE_Name methyl (1~{R},2~{R})-1-[[(2~{R},4~{S},5~{S})-2-benzyl-5-(~{tert}-butoxycarbonylamino)-4-hydroxy-6-phenyl-hexanoyl]amino]indane-2-carboxylate

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2C(=O)OC)CC(C(Cc4ccccc4)NC(=O)OC(C)(C)C)O

Canonical_SMILES COC(=O)[C@@H]1Cc2c([C@@H]1NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)cccc2

InChI 1/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/f/h36-37H

InChI_3D 1S/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/t26-,28-,29+,30+,31+/m1/s1

AuxInfo 1/1/N:25,26,27,28,1,2,5,6,7,8,3,4,11,12,13,14,9,10,29,30,22,31,17,18,15,32,16,24,33,34,23,20,19,21,35,37,36,41,39,38,40,42,43/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;s15;s16;s19s22s23;;;;;s17;s18;;s20s29s31;s30;s31s33;s25s26s27;s20s23;s21s33;d19;d20;d21;s34;s19s28;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s41;/rC:8.8319,-4.7078,0;1.5699,-9.7645,0;;0,-1.0058,0;7.9672,-5.2103,0;8.8348,-3.7078,0;2.5699,-9.7675,0;1.0674,-8.8999,0;.868,.5079,0;.868,-1.5037,0;7.0967,-4.7077,0;7.9643,-3.2051,0;3.0725,-8.897,0;1.57,-8.0294,0;1.736,0,0;1.736,-1.0071,0;7.0908,-3.7025,0;2.5751,-8.0235,0;4.5862,.6675,0;4.2093,-3.1935,0;5.3072,-6.2916,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.1732,-8.7916,0;5.1732,-7.7916,0;7.1732,-7.7916,0;5.1213,2.3148,0;5.5753,-2.8275,0;3.0752,-7.1575,0;4.5753,-4.5595,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.0752,-5.4255,0;6.1732,-7.7916,0;4.2093,-2.1935,0;4.4412,-6.7915,0;5.5373,.3585,0;3.3432,-3.6934,0;5.3073,-5.2916,0;3.2092,-4.9255,0;4.3782,1.6456,0;6.1732,-6.7916,0;9.2649,-4.9578,0;1.3199,-10.1975,0;-.4337,.2487,0;-.4327,-1.2564,0;7.9679,-5.7103,0;9.2682,-3.4584,0;2.8193,-10.2009,0;.5674,-8.9006,0;.868,1.0079,0;.8677,-2.0037,0;6.6644,-4.9589,0;7.9658,-2.7051,0;3.5725,-8.8985,0;1.3187,-7.5971,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.6732,-8.7916,0;5.6732,-8.7916,0;6.1732,-9.2916,0;5.1732,-8.2916,0;5.1732,-7.2916,0;4.6732,-7.7915,0;7.1732,-7.2916,0;7.1732,-8.2916,0;7.6732,-7.7917,0;5.4559,1.9433,0;4.7867,2.6864,0;5.4929,2.6494,0;5.1423,-2.5775,0;5.8253,-2.3945,0;3.5082,-7.4075,0;2.6422,-6.9075,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.4412,-7.2915,0;2.7762,-5.1755,0;

Duplicates CHEMBL107369;CHEMBL321551

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.sdf

Formula	C₃₅H₄₂N₂O₆
MW	586.73
InChIKey	VAOHFAMLPUSOPR-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.29
logP	5.7169
PSA	113.96
MR	165.301
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.45948
PM7_Total_Energy_ev	-7011.60861
PM7_Electronic_Energy_ev	-81246.63255
PM7_Dipole_Debye	4.16222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	514.39
PM7_COSMO_Volue_cubic_ang	769.81
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.38523620615911
OPENEYE_Name	methyl (1~{R},2~{R})-1-[[(2~{R},4~{S},5~{S})-2-benzyl-5-(~{tert}-butoxycarbonylamino)-4-hydroxy-6-phenyl-hexanoyl]amino]indane-2-carboxylate
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2C(=O)OC)CC(C(Cc4ccccc4)NC(=O)OC(C)(C)C)O
Canonical_SMILES	COC(=O)[C@@H]1Cc2c([C@@H]1NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)cccc2
InChI	1/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/f/h36-37H
InChI_3D	1S/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/t26-,28-,29+,30+,31+/m1/s1
AuxInfo	1/1/N:25,26,27,28,1,2,5,6,7,8,3,4,11,12,13,14,9,10,29,30,22,31,17,18,15,32,16,24,33,34,23,20,19,21,35,37,36,41,39,38,40,42,43/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;s15;s16;s19s22s23;;;;;s17;s18;;s20s29s31;s30;s31s33;s25s26s27;s20s23;s21s33;d19;d20;d21;s34;s19s28;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s41;/rC:8.8319,-4.7078,0;1.5699,-9.7645,0;;0,-1.0058,0;7.9672,-5.2103,0;8.8348,-3.7078,0;2.5699,-9.7675,0;1.0674,-8.8999,0;.868,.5079,0;.868,-1.5037,0;7.0967,-4.7077,0;7.9643,-3.2051,0;3.0725,-8.897,0;1.57,-8.0294,0;1.736,0,0;1.736,-1.0071,0;7.0908,-3.7025,0;2.5751,-8.0235,0;4.5862,.6675,0;4.2093,-3.1935,0;5.3072,-6.2916,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.1732,-8.7916,0;5.1732,-7.7916,0;7.1732,-7.7916,0;5.1213,2.3148,0;5.5753,-2.8275,0;3.0752,-7.1575,0;4.5753,-4.5595,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.0752,-5.4255,0;6.1732,-7.7916,0;4.2093,-2.1935,0;4.4412,-6.7915,0;5.5373,.3585,0;3.3432,-3.6934,0;5.3073,-5.2916,0;3.2092,-4.9255,0;4.3782,1.6456,0;6.1732,-6.7916,0;9.2649,-4.9578,0;1.3199,-10.1975,0;-.4337,.2487,0;-.4327,-1.2564,0;7.9679,-5.7103,0;9.2682,-3.4584,0;2.8193,-10.2009,0;.5674,-8.9006,0;.868,1.0079,0;.8677,-2.0037,0;6.6644,-4.9589,0;7.9658,-2.7051,0;3.5725,-8.8985,0;1.3187,-7.5971,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.6732,-8.7916,0;5.6732,-8.7916,0;6.1732,-9.2916,0;5.1732,-8.2916,0;5.1732,-7.2916,0;4.6732,-7.7915,0;7.1732,-7.2916,0;7.1732,-8.2916,0;7.6732,-7.7917,0;5.4559,1.9433,0;4.7867,2.6864,0;5.4929,2.6494,0;5.1423,-2.5775,0;5.8253,-2.3945,0;3.5082,-7.4075,0;2.6422,-6.9075,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.4412,-7.2915,0;2.7762,-5.1755,0;
Duplicates	CHEMBL107369;CHEMBL321551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107369.sdf