CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103400 (3509)

Formula C₃₃H₄₀N₂O₆

MW 560.69

InChIKey HKAQGSPFDKETKG-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 4.7795

PSA 128.12

MR 156.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.02152

PM7_Total_Energy_ev -6738.67926

PM7_Electronic_Energy_ev -74220.55199

PM7_Dipole_Debye 2.75796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 512.35

PM7_COSMO_Volue_cubic_ang 713.61

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 2.3675026343519496

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-[[(1~{R},2~{S},3~{R})-2,3-dihydroxyindan-1-yl]amino]-2-hydroxy-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3C(C2O)O)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@@H]1c2ccccc2[C@H]([C@H]1O)O)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/f/h34-35H

InChI_3D 1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,5,6,7,8,3,4,11,12,13,14,9,10,27,28,29,17,18,30,15,16,31,32,21,22,23,19,20,33,35,34,40,38,39,36,37,41/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;s17;s18;;s19s27s29;s28;s29s31;s24s25s26;s19s21;s20s31;d19;d20;s22;s23;s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s38;s39;s40;/rC:.0256,5.9759,0;8.8729,5.7979,0;;0,-1.0058,0;1.0204,5.8742,0;-.5646,5.1686,0;8.0656,6.3882,0;8.7712,4.8031,0;.868,.5079,0;.868,-1.5037,0;1.4292,4.9558,0;-.1559,4.2503,0;7.1473,5.9794,0;7.8529,4.3943,0;1.736,0,0;1.736,-1.0071,0;.8431,4.1392,0;7.0363,4.9804,0;2.875,2.0335,0;3.8079,5.1853,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.577,7.7168,0;4.7981,6.32,0;3.1802,7.4957,0;1.5548,2.5405,0;6.1227,4.5737,0;3.3819,3.3538,0;2.4683,2.9471,0;5.2091,4.1671,0;4.2955,3.7604,0;3.9891,6.9078,0;2.2871,1.2246,0;4.8024,5.0807,0;3.8695,1.9289,0;3.2201,4.3763,0;4.2093,-2.1935,0;4.5862,.6675,0;4.7022,2.8469,0;3.4013,6.0989,0;-.1778,6.4327,0;9.3297,6.0013,0;-.4337,.2487,0;-.4327,-1.2564,0;1.3138,6.2791,0;-1.0618,5.2217,0;8.1187,6.8853,0;9.1761,4.5098,0;.868,1.0079,0;.8677,-2.0037,0;1.9266,4.905,0;-.451,3.8467,0;6.7437,6.2745,0;7.802,3.8969,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.1725,8.0107,0;4.9815,7.4229,0;4.8709,8.1213,0;5.092,6.7245,0;4.5042,5.9155,0;5.2026,6.0261,0;2.8862,7.0912,0;3.4741,7.9002,0;2.7757,7.7896,0;1.7581,2.0837,0;1.098,2.3371,0;5.9193,5.0305,0;6.326,4.117,0;3.1786,3.8106,0;3.5853,2.897,0;2.265,3.4039,0;5.4124,3.7103,0;4.0922,4.2172,0;1.7899,1.2769,0;5.0964,5.4852,0;4.2093,-2.6935,0;5.0617,.513,0;5.1994,2.7945,0;

Duplicates CHEMBL103400;CHEMBL138828_s0;CHEMBL419923

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.sdf

Formula	C₃₃H₄₀N₂O₆
MW	560.69
InChIKey	HKAQGSPFDKETKG-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	4.7795
PSA	128.12
MR	156.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.02152
PM7_Total_Energy_ev	-6738.67926
PM7_Electronic_Energy_ev	-74220.55199
PM7_Dipole_Debye	2.75796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	512.35
PM7_COSMO_Volue_cubic_ang	713.61
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	2.3675026343519496
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-[[(1~{R},2~{S},3~{R})-2,3-dihydroxyindan-1-yl]amino]-2-hydroxy-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3C(C2O)O)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@@H]1c2ccccc2[C@H]([C@H]1O)O)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/f/h34-35H
InChI_3D	1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,5,6,7,8,3,4,11,12,13,14,9,10,27,28,29,17,18,30,15,16,31,32,21,22,23,19,20,33,35,34,40,38,39,36,37,41/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;s17;s18;;s19s27s29;s28;s29s31;s24s25s26;s19s21;s20s31;d19;d20;s22;s23;s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s38;s39;s40;/rC:.0256,5.9759,0;8.8729,5.7979,0;;0,-1.0058,0;1.0204,5.8742,0;-.5646,5.1686,0;8.0656,6.3882,0;8.7712,4.8031,0;.868,.5079,0;.868,-1.5037,0;1.4292,4.9558,0;-.1559,4.2503,0;7.1473,5.9794,0;7.8529,4.3943,0;1.736,0,0;1.736,-1.0071,0;.8431,4.1392,0;7.0363,4.9804,0;2.875,2.0335,0;3.8079,5.1853,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.577,7.7168,0;4.7981,6.32,0;3.1802,7.4957,0;1.5548,2.5405,0;6.1227,4.5737,0;3.3819,3.3538,0;2.4683,2.9471,0;5.2091,4.1671,0;4.2955,3.7604,0;3.9891,6.9078,0;2.2871,1.2246,0;4.8024,5.0807,0;3.8695,1.9289,0;3.2201,4.3763,0;4.2093,-2.1935,0;4.5862,.6675,0;4.7022,2.8469,0;3.4013,6.0989,0;-.1778,6.4327,0;9.3297,6.0013,0;-.4337,.2487,0;-.4327,-1.2564,0;1.3138,6.2791,0;-1.0618,5.2217,0;8.1187,6.8853,0;9.1761,4.5098,0;.868,1.0079,0;.8677,-2.0037,0;1.9266,4.905,0;-.451,3.8467,0;6.7437,6.2745,0;7.802,3.8969,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.1725,8.0107,0;4.9815,7.4229,0;4.8709,8.1213,0;5.092,6.7245,0;4.5042,5.9155,0;5.2026,6.0261,0;2.8862,7.0912,0;3.4741,7.9002,0;2.7757,7.7896,0;1.7581,2.0837,0;1.098,2.3371,0;5.9193,5.0305,0;6.326,4.117,0;3.1786,3.8106,0;3.5853,2.897,0;2.265,3.4039,0;5.4124,3.7103,0;4.0922,4.2172,0;1.7899,1.2769,0;5.0964,5.4852,0;4.2093,-2.6935,0;5.0617,.513,0;5.1994,2.7945,0;
Duplicates	CHEMBL103400;CHEMBL138828_s0;CHEMBL419923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103400.sdf