CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46238 (13618)

Formula C₃₃H₃₈N₂O₆

MW 558.67

InChIKey OORLDLMDGJZAFM-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 6.7168

PSA 117.87

MR 159.829

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.37194

PM7_Total_Energy_ev -6708.6177

PM7_Electronic_Energy_ev -72691.65091

PM7_Dipole_Debye 6.41858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 515.61

PM7_COSMO_Volue_cubic_ang 729.43

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.3279793147055283

OPENEYE_Name ~{tert}-butyl ~{N}-[3-[3-[(~{S})-[6-[(1~{R})-1-benzylpropyl]-4-hydroxy-2-oxo-pyran-3-yl]-cycloprop-2-en-1-yl-methyl]anilino]-3-oxo-propyl]carbamate

SMILES c1ccc(cc1)CC(c2cc(c(c(=O)o2)C(c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O)CC

Canonical_SMILES CC[C@@H](c1cc(O)c(c(=O)o1)[C@H](c1cccc(c1)NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]1C=C1)Cc1ccccc1

InChI 1/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/f/h34-35H

InChI_3D 1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1

AuxInfo 1/1/N:23,24,25,26,29,1,2,3,4,5,6,7,8,14,15,28,30,27,9,13,10,32,22,11,12,17,18,20,31,16,19,21,33,35,34,40,37,36,38,39,41/E:(2,3,4)(7,8)(10,11)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;d14;;s13d16;d13;s16;;;s14s15;;;;;s10;s20;s23;s28;s11s16s22;s18s27s29;s24s25s26;s12s20;s21s30;d19;d20;d21;s18s19;s17;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s40;/rC:-.3907,5.8522,0;-1.3907,5.8522,0;.1144,4.9891,0;2.883,2.2206,0;-1.8907,4.9802,0;-.3856,4.1171,0;2.3855,1.3531,0;3.8882,2.2206,0;3.8882,.4856,0;-1.3907,4.1082,0;2.883,.4856,0;4.3959,1.3531,0;-.8675,.4975,0;3.5527,-2.1981,0;4.5378,-2.0262,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.8959,2.2191,0;9.3959,1.3531,0;3.896,-1.2569,0;-3.3805,.6382,0;11.3959,-.3789,0;10.0299,-.0129,0;11.762,.9871,0;-1.8882,3.2407,0;6.8959,2.2191,0;-2.8831,1.5057,0;7.8959,2.2191,0;2.3818,-.3797,0;-2.3856,2.3732,0;10.8959,.4871,0;5.3959,1.3531,0;8.8959,2.2191,0;1.735,2.0001,0;5.3959,3.0852,0;8.8959,.4871,0;0,2.0104,0;0,-1,0;10.3959,1.3531,0;-.142,6.286,0;-1.6414,6.2848,0;.6144,4.9913,0;2.6324,2.6533,0;-2.3907,4.9802,0;-.1331,3.6856,0;1.8855,1.3531,0;4.137,2.6544,0;4.137,.0519,0;-1.3001,.2469,0;3.1693,-2.519,0;5.0073,-2.1984,0;4.2183,-.8746,0;-3.8143,.887,0;-2.9468,.3895,0;-3.6292,.2045,0;11.8289,-.1289,0;10.9629,-.6289,0;11.6459,-.812,0;10.2799,-.4459,0;9.7799,.4201,0;9.5969,-.2629,0;11.512,1.4201,0;12.012,.5541,0;12.195,1.2371,0;-2.3219,3.4894,0;-1.4544,2.992,0;6.8959,2.7191,0;6.8959,1.7191,0;-2.4493,1.257,0;-3.3168,1.7544,0;7.8959,2.7191,0;7.8959,1.7191,0;2.1311,-.8123,0;-2.8194,2.6219,0;5.6459,.9201,0;9.1459,2.6521,0;.433,-1.25,0;

Duplicates ChEBI46238

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.sdf

Formula	C₃₃H₃₈N₂O₆
MW	558.67
InChIKey	OORLDLMDGJZAFM-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	6.7168
PSA	117.87
MR	159.829
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.37194
PM7_Total_Energy_ev	-6708.6177
PM7_Electronic_Energy_ev	-72691.65091
PM7_Dipole_Debye	6.41858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	515.61
PM7_COSMO_Volue_cubic_ang	729.43
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.3279793147055283
OPENEYE_Name	~{tert}-butyl ~{N}-[3-[3-[(~{S})-[6-[(1~{R})-1-benzylpropyl]-4-hydroxy-2-oxo-pyran-3-yl]-cycloprop-2-en-1-yl-methyl]anilino]-3-oxo-propyl]carbamate
SMILES	c1ccc(cc1)CC(c2cc(c(c(=O)o2)C(c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O)CC
Canonical_SMILES	CC[C@@H](c1cc(O)c(c(=O)o1)[C@H](c1cccc(c1)NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]1C=C1)Cc1ccccc1
InChI	1/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/f/h34-35H
InChI_3D	1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1
AuxInfo	1/1/N:23,24,25,26,29,1,2,3,4,5,6,7,8,14,15,28,30,27,9,13,10,32,22,11,12,17,18,20,31,16,19,21,33,35,34,40,37,36,38,39,41/E:(2,3,4)(7,8)(10,11)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;d14;;s13d16;d13;s16;;;s14s15;;;;;s10;s20;s23;s28;s11s16s22;s18s27s29;s24s25s26;s12s20;s21s30;d19;d20;d21;s18s19;s17;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s40;/rC:-.3907,5.8522,0;-1.3907,5.8522,0;.1144,4.9891,0;2.883,2.2206,0;-1.8907,4.9802,0;-.3856,4.1171,0;2.3855,1.3531,0;3.8882,2.2206,0;3.8882,.4856,0;-1.3907,4.1082,0;2.883,.4856,0;4.3959,1.3531,0;-.8675,.4975,0;3.5527,-2.1981,0;4.5378,-2.0262,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.8959,2.2191,0;9.3959,1.3531,0;3.896,-1.2569,0;-3.3805,.6382,0;11.3959,-.3789,0;10.0299,-.0129,0;11.762,.9871,0;-1.8882,3.2407,0;6.8959,2.2191,0;-2.8831,1.5057,0;7.8959,2.2191,0;2.3818,-.3797,0;-2.3856,2.3732,0;10.8959,.4871,0;5.3959,1.3531,0;8.8959,2.2191,0;1.735,2.0001,0;5.3959,3.0852,0;8.8959,.4871,0;0,2.0104,0;0,-1,0;10.3959,1.3531,0;-.142,6.286,0;-1.6414,6.2848,0;.6144,4.9913,0;2.6324,2.6533,0;-2.3907,4.9802,0;-.1331,3.6856,0;1.8855,1.3531,0;4.137,2.6544,0;4.137,.0519,0;-1.3001,.2469,0;3.1693,-2.519,0;5.0073,-2.1984,0;4.2183,-.8746,0;-3.8143,.887,0;-2.9468,.3895,0;-3.6292,.2045,0;11.8289,-.1289,0;10.9629,-.6289,0;11.6459,-.812,0;10.2799,-.4459,0;9.7799,.4201,0;9.5969,-.2629,0;11.512,1.4201,0;12.012,.5541,0;12.195,1.2371,0;-2.3219,3.4894,0;-1.4544,2.992,0;6.8959,2.7191,0;6.8959,1.7191,0;-2.4493,1.257,0;-3.3168,1.7544,0;7.8959,2.7191,0;7.8959,1.7191,0;2.1311,-.8123,0;-2.8194,2.6219,0;5.6459,.9201,0;9.1459,2.6521,0;.433,-1.25,0;
Duplicates	ChEBI46238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46238.sdf