CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185614_p7 (2527413)

Formula C₃₄H₄₄N₃O₈

MW 622.74

InChIKey VXWHBSKDVGKARU-KZULZQPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 2.9247

PSA 171.06

MR 170.136

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.52922

PM7_Total_Energy_ev -7685.24772

PM7_Electronic_Energy_ev -82975.63105

PM7_Dipole_Debye 11.8535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.444

PM7_LUMO_Energy_ev -2.988

PM7_COSMO_Area_square_ang 608.53

PM7_COSMO_Volue_cubic_ang 769.86

PM7_Electron_Affinity_ev 2.988

PM7_Ionization_Energy_ev 10.444

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -6.716

PM7_Electronigativity_ev 6.716

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 6.049444206008584

OPENEYE_Name [(1~{R},2~{S})-1-[2-(4-benzyloxyphenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OC)Cc3ccc(cc3)O)CC(C)C)O)[NH3+]

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)[NH3+])O)CC(C)C

InChI 1/C34H43N3O8/c1-22(2)19-29(32(40)37-30(34(42)43-3)20-23-9-11-25(38)12-10-23)36-33(41)31(39)28(35)17-18-44-26-13-15-27(16-14-26)45-21-24-7-5-4-6-8-24/h4-16,22,28-31,38-39H,17-21,35H2,1-3H3,(H,36,41)(H,37,40)/p+1/fC34H44N3O8/h35-37H/q+1

InChI_3D 1S/C34H43N3O8/c1-22(2)19-29(32(40)37-30(34(42)43-3)20-23-9-11-25(38)12-10-23)36-33(41)31(39)28(35)17-18-44-26-13-15-27(16-14-26)45-21-24-7-5-4-6-8-24/h4-16,22,28-31,38-39H,17-21,35H2,1-3H3,(H,36,41)(H,37,40)/p+1/t28-,29+,30+,31+/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,28,25,26,33,14,15,16,18,17,34,30,32,31,19,20,21,35,36,37,41,42,38,39,40,45,44,43/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;;;;;s14;s15;;;s27;s19s28;s20;s21s25;s22s23s28;s27s31;s34;s20s30;s19s32;d19;d20;d21;s16;s31;s17s26;s18s29;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s41;s42;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1046,16.8443,0;3.6071,15.9768,0;2.6072,17.7148,0;4.1097,16.8473,0;.8631,5.5104,0;1.7306,4.0079,0;1.7337,6.013,0;2.6012,4.5105,0;2.6071,15.9797,0;0,2.0104,0;3.6123,17.7208,0;.866,4.5104,0;2.6071,5.5156,0;1.6071,12.5156,0;3.4731,11.0156,0;.7411,14.7477,0;4.6071,13.5156,0;5.6071,12.5156,0;-.991,14.7477,0;2.1071,15.1137,0;0,3.0104,0;3.4731,8.0156,0;3.6071,12.5156,0;3.4731,7.0156,0;2.6071,12.5156,0;3.4731,10.0156,0;1.6071,14.2477,0;4.6071,12.5156,0;3.4731,9.0156,0;2.4731,9.0156,0;2.6071,11.5156,0;1.1071,13.3816,0;1.1071,11.6496,0;4.3391,11.5156,0;.7411,15.7477,0;4.1123,18.5868,0;4.4731,10.0156,0;0,4.0104,0;3.4731,6.0156,0;-.125,14.2477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6046,16.8436,0;3.8565,15.5434,0;2.3559,18.1471,0;4.6097,16.8459,0;.4297,5.7598,0;1.7299,3.5079,0;1.7322,6.513,0;3.0334,4.2592,0;4.1071,13.5156,0;5.1071,13.5156,0;4.6071,14.0156,0;5.6071,13.0156,0;5.6071,12.0156,0;6.1071,12.5156,0;-1.241,14.3146,0;-.741,15.1807,0;-1.424,14.9977,0;2.5401,14.8637,0;1.6741,15.3637,0;.5,3.0104,0;-.5,3.0104,0;2.9731,8.0156,0;3.9731,8.0156,0;3.6071,13.0156,0;3.6071,12.0156,0;3.9731,7.0156,0;2.9731,7.0156,0;2.6071,13.0156,0;2.9731,10.0156,0;2.0401,13.9977,0;4.6071,12.0156,0;3.9731,9.0156,0;2.4731,8.5156,0;2.4731,9.5156,0;2.1741,11.2656,0;.6071,13.3816,0;3.8623,19.0198,0;4.7231,10.4486,0;1.9731,9.0156,0;

Duplicates CHEMBL5185614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.sdf

Formula	C₃₄H₄₄N₃O₈
MW	622.74
InChIKey	VXWHBSKDVGKARU-KZULZQPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	2.9247
PSA	171.06
MR	170.136
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.52922
PM7_Total_Energy_ev	-7685.24772
PM7_Electronic_Energy_ev	-82975.63105
PM7_Dipole_Debye	11.8535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.444
PM7_LUMO_Energy_ev	-2.988
PM7_COSMO_Area_square_ang	608.53
PM7_COSMO_Volue_cubic_ang	769.86
PM7_Electron_Affinity_ev	2.988
PM7_Ionization_Energy_ev	10.444
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-6.716
PM7_Electronigativity_ev	6.716
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	6.049444206008584
OPENEYE_Name	[(1~{R},2~{S})-1-[2-(4-benzyloxyphenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OC)Cc3ccc(cc3)O)CC(C)C)O)[NH3+]
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)[NH3+])O)CC(C)C
InChI	1/C34H43N3O8/c1-22(2)19-29(32(40)37-30(34(42)43-3)20-23-9-11-25(38)12-10-23)36-33(41)31(39)28(35)17-18-44-26-13-15-27(16-14-26)45-21-24-7-5-4-6-8-24/h4-16,22,28-31,38-39H,17-21,35H2,1-3H3,(H,36,41)(H,37,40)/p+1/fC34H44N3O8/h35-37H/q+1
InChI_3D	1S/C34H43N3O8/c1-22(2)19-29(32(40)37-30(34(42)43-3)20-23-9-11-25(38)12-10-23)36-33(41)31(39)28(35)17-18-44-26-13-15-27(16-14-26)45-21-24-7-5-4-6-8-24/h4-16,22,28-31,38-39H,17-21,35H2,1-3H3,(H,36,41)(H,37,40)/p+1/t28-,29+,30+,31+/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,12,13,10,11,27,29,28,25,26,33,14,15,16,18,17,34,30,32,31,19,20,21,35,36,37,41,42,38,39,40,45,44,43/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;;;;;s14;s15;;;s27;s19s28;s20;s21s25;s22s23s28;s27s31;s34;s20s30;s19s32;d19;d20;d21;s16;s31;s17s26;s18s29;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s41;s42;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1046,16.8443,0;3.6071,15.9768,0;2.6072,17.7148,0;4.1097,16.8473,0;.8631,5.5104,0;1.7306,4.0079,0;1.7337,6.013,0;2.6012,4.5105,0;2.6071,15.9797,0;0,2.0104,0;3.6123,17.7208,0;.866,4.5104,0;2.6071,5.5156,0;1.6071,12.5156,0;3.4731,11.0156,0;.7411,14.7477,0;4.6071,13.5156,0;5.6071,12.5156,0;-.991,14.7477,0;2.1071,15.1137,0;0,3.0104,0;3.4731,8.0156,0;3.6071,12.5156,0;3.4731,7.0156,0;2.6071,12.5156,0;3.4731,10.0156,0;1.6071,14.2477,0;4.6071,12.5156,0;3.4731,9.0156,0;2.4731,9.0156,0;2.6071,11.5156,0;1.1071,13.3816,0;1.1071,11.6496,0;4.3391,11.5156,0;.7411,15.7477,0;4.1123,18.5868,0;4.4731,10.0156,0;0,4.0104,0;3.4731,6.0156,0;-.125,14.2477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6046,16.8436,0;3.8565,15.5434,0;2.3559,18.1471,0;4.6097,16.8459,0;.4297,5.7598,0;1.7299,3.5079,0;1.7322,6.513,0;3.0334,4.2592,0;4.1071,13.5156,0;5.1071,13.5156,0;4.6071,14.0156,0;5.6071,13.0156,0;5.6071,12.0156,0;6.1071,12.5156,0;-1.241,14.3146,0;-.741,15.1807,0;-1.424,14.9977,0;2.5401,14.8637,0;1.6741,15.3637,0;.5,3.0104,0;-.5,3.0104,0;2.9731,8.0156,0;3.9731,8.0156,0;3.6071,13.0156,0;3.6071,12.0156,0;3.9731,7.0156,0;2.9731,7.0156,0;2.6071,13.0156,0;2.9731,10.0156,0;2.0401,13.9977,0;4.6071,12.0156,0;3.9731,9.0156,0;2.4731,8.5156,0;2.4731,9.5156,0;2.1741,11.2656,0;.6071,13.3816,0;3.8623,19.0198,0;4.7231,10.4486,0;1.9731,9.0156,0;
Duplicates	CHEMBL5185614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185614_p7.sdf