CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105299 (5496)

Formula C₃₄H₄₂N₂O₅

MW 558.72

InChIKey LFXSVMCTDNQTAX-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 5.4627

PSA 107.89

MR 160.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.2424

PM7_Total_Energy_ev -6593.45678

PM7_Electronic_Energy_ev -72867.83962

PM7_Dipole_Debye 3.32646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 542.73

PM7_COSMO_Volue_cubic_ang 740.35

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 2.3475473887814315

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxy-1-methyl-indan-1-yl]amino]-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC2(c3ccccc3CC2O)C)CC(C(Cc4ccccc4)NC(=O)OC(C)(C)C)O

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

InChI 1/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,34+/m1/s1

AuxInfo 1/1/N:25,26,27,24,1,2,5,6,7,8,3,4,11,12,13,14,9,10,28,29,30,21,17,18,15,31,16,32,33,22,19,20,34,23,36,35,40,39,37,38,41/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s21;s16s22;s23;;;;s17;s18;;s19s28s30;s29;s30s32;s25s26s27;s19s23;s20s32;d19;d20;s22;s33;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s39;s40;/rC:-.2804,-7.668,0;8.567,-7.4914,0;;0,-1.0058,0;.7145,-7.5665,0;-.8705,-6.8607,0;8.4654,-6.4966,0;7.7596,-8.0815,0;.868,.5079,0;.868,-1.5037,0;1.1234,-6.6482,0;-.4616,-5.9424,0;7.5471,-6.0876,0;6.8414,-7.6726,0;1.736,0,0;1.736,-1.0071,0;.5374,-5.8315,0;6.7305,-6.6736,0;2.5696,-3.7261,0;4.7225,-4.1374,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.2093,-2.1935,0;7.1183,-3.015,0;6.0193,-2.1249,0;6.2283,-4.114,0;1.2493,-4.2328,0;5.8169,-6.2668,0;3.0764,-5.0464,0;2.1629,-4.6396,0;4.9034,-5.86,0;3.9899,-5.4532,0;6.1238,-3.1195,0;1.9819,-2.9171,0;5.3102,-4.9465,0;3.5642,-3.6216,0;3.7279,-4.2419,0;4.5862,.6675,0;3.5831,-6.3667,0;5.1293,-3.2239,0;-.4838,-8.1248,0;9.0238,-7.6948,0;-.4337,.2487,0;-.4327,-1.2564,0;1.0078,-7.9714,0;-1.3677,-6.9136,0;8.8704,-6.2033,0;7.8126,-8.5787,0;.868,1.0079,0;.8677,-2.0037,0;1.6208,-6.5974,0;-.7566,-5.5387,0;7.4964,-5.5902,0;6.4377,-7.9677,0;2.4905,.7678,0;3.1268,.561,0;3.6574,-.8382,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;7.1706,-3.5122,0;7.0661,-2.5177,0;7.6156,-2.9627,0;6.5166,-2.0727,0;5.5221,-2.1772,0;5.9671,-1.6277,0;6.7255,-4.0617,0;5.731,-4.1662,0;6.2805,-4.6112,0;.7926,-4.0294,0;1.4527,-3.7761,0;6.0203,-5.81,0;5.6135,-6.7236,0;2.873,-5.5032,0;3.2798,-4.5897,0;1.9595,-5.0964,0;4.7,-6.3168,0;4.1933,-4.9965,0;1.4846,-2.9693,0;5.8075,-4.8943,0;5.0617,.513,0;3.0858,-6.419,0;

Duplicates CHEMBL105299

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.sdf

Formula	C₃₄H₄₂N₂O₅
MW	558.72
InChIKey	LFXSVMCTDNQTAX-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	5.4627
PSA	107.89
MR	160.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.2424
PM7_Total_Energy_ev	-6593.45678
PM7_Electronic_Energy_ev	-72867.83962
PM7_Dipole_Debye	3.32646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	542.73
PM7_COSMO_Volue_cubic_ang	740.35
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	2.3475473887814315
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxy-1-methyl-indan-1-yl]amino]-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2(c3ccccc3CC2O)C)CC(C(Cc4ccccc4)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@]1(C)[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,34+/m1/s1
AuxInfo	1/1/N:25,26,27,24,1,2,5,6,7,8,3,4,11,12,13,14,9,10,28,29,30,21,17,18,15,31,16,32,33,22,19,20,34,23,36,35,40,39,37,38,41/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s21;s16s22;s23;;;;s17;s18;;s19s28s30;s29;s30s32;s25s26s27;s19s23;s20s32;d19;d20;s22;s33;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s39;s40;/rC:-.2804,-7.668,0;8.567,-7.4914,0;;0,-1.0058,0;.7145,-7.5665,0;-.8705,-6.8607,0;8.4654,-6.4966,0;7.7596,-8.0815,0;.868,.5079,0;.868,-1.5037,0;1.1234,-6.6482,0;-.4616,-5.9424,0;7.5471,-6.0876,0;6.8414,-7.6726,0;1.736,0,0;1.736,-1.0071,0;.5374,-5.8315,0;6.7305,-6.6736,0;2.5696,-3.7261,0;4.7225,-4.1374,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.2093,-2.1935,0;7.1183,-3.015,0;6.0193,-2.1249,0;6.2283,-4.114,0;1.2493,-4.2328,0;5.8169,-6.2668,0;3.0764,-5.0464,0;2.1629,-4.6396,0;4.9034,-5.86,0;3.9899,-5.4532,0;6.1238,-3.1195,0;1.9819,-2.9171,0;5.3102,-4.9465,0;3.5642,-3.6216,0;3.7279,-4.2419,0;4.5862,.6675,0;3.5831,-6.3667,0;5.1293,-3.2239,0;-.4838,-8.1248,0;9.0238,-7.6948,0;-.4337,.2487,0;-.4327,-1.2564,0;1.0078,-7.9714,0;-1.3677,-6.9136,0;8.8704,-6.2033,0;7.8126,-8.5787,0;.868,1.0079,0;.8677,-2.0037,0;1.6208,-6.5974,0;-.7566,-5.5387,0;7.4964,-5.5902,0;6.4377,-7.9677,0;2.4905,.7678,0;3.1268,.561,0;3.6574,-.8382,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;7.1706,-3.5122,0;7.0661,-2.5177,0;7.6156,-2.9627,0;6.5166,-2.0727,0;5.5221,-2.1772,0;5.9671,-1.6277,0;6.7255,-4.0617,0;5.731,-4.1662,0;6.2805,-4.6112,0;.7926,-4.0294,0;1.4527,-3.7761,0;6.0203,-5.81,0;5.6135,-6.7236,0;2.873,-5.5032,0;3.2798,-4.5897,0;1.9595,-5.0964,0;4.7,-6.3168,0;4.1933,-4.9965,0;1.4846,-2.9693,0;5.8075,-4.8943,0;5.0617,.513,0;3.0858,-6.419,0;
Duplicates	CHEMBL105299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105299.sdf