CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194823_p7 (2537465)

Formula C₂₃H₃₈N₃O₇

MW 468.57

InChIKey LCFWQIPNOMDXPJ-NWBLICAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.07

logP 0.0392

PSA 172.83

MR 123.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.20494

PM7_Total_Energy_ev -5958.87828

PM7_Electronic_Energy_ev -57879.30792

PM7_Dipole_Debye 17.83702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.127

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 454.88

PM7_COSMO_Volue_cubic_ang 597.1

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 11.127

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -7.3635

PM7_Electronigativity_ev 7.3635

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 7.2035515145476285

OPENEYE_Name [(1~{R})-5-hydroxy-1-[(1~{S})-1-hydroxy-2-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]pentyl]ammonium

SMILES c1cc(ccc1CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCCCO)[NH3+])O)O

Canonical_SMILES OCCCC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O)CC(C)C)O)[NH3+]

InChI 1/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/p+1/fC23H38N3O7/h24-26H/q+1

InChI_3D 1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/p+1/t17-,18+,19+,20+/m1/s1

AuxInfo 1/1/N:10,11,12,14,15,16,1,2,3,4,18,17,13,22,5,6,23,19,21,20,7,8,9,24,25,26,31,30,32,27,28,29,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;;s14;s14;;s15;s7s17;s8;s9s13;s10s11s17;s16s20;s23;s8s19;s7s21;d7;d8;d9;s6;s18;s20;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s30;s31;s32;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.366,-1.366,0;0,-3,0;-3.5,-4.866,0;-2.5,-5.866,0;1.7321,-3,0;0,-1,0;-6.366,-.366,0;-7.366,-.366,0;-5.366,-.366,0;-2.5,-3.866,0;-8.366,-.366,0;-2.5,-2.866,0;-3.366,-.366,0;0,-2,0;-2.5,-4.866,0;-4.366,-.366,0;-4.366,.634,0;-2.5,-1.866,0;-1,-2,0;-1,-3.7321,0;-4.2321,-1.866,0;-.866,-3.5,0;0,3.0104,0;-9.366,-.366,0;-2.366,-.366,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-5.366,0;-3.5,-4.366,0;-4,-4.866,0;-2,-5.866,0;-3,-5.866,0;-2.5,-6.366,0;1.4821,-2.567,0;1.9821,-3.433,0;2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-6.366,.134,0;-6.366,-.866,0;-7.366,-.866,0;-7.366,.134,0;-5.366,.134,0;-5.366,-.866,0;-2,-3.866,0;-3,-3.866,0;-8.366,-.866,0;-8.366,.134,0;-3,-2.866,0;-3.366,.134,0;.5,-2,0;-2,-4.866,0;-4.366,-.866,0;-4.866,.634,0;-3.866,.634,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-9.616,-.799,0;-2.116,.067,0;-4.366,1.134,0;

Duplicates CHEMBL5194823_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.sdf

Formula	C₂₃H₃₈N₃O₇
MW	468.57
InChIKey	LCFWQIPNOMDXPJ-NWBLICAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.07
logP	0.0392
PSA	172.83
MR	123.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.20494
PM7_Total_Energy_ev	-5958.87828
PM7_Electronic_Energy_ev	-57879.30792
PM7_Dipole_Debye	17.83702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.127
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	454.88
PM7_COSMO_Volue_cubic_ang	597.1
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	11.127
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-7.3635
PM7_Electronigativity_ev	7.3635
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	7.2035515145476285
OPENEYE_Name	[(1~{R})-5-hydroxy-1-[(1~{S})-1-hydroxy-2-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]pentyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCCCO)[NH3+])O)O
Canonical_SMILES	OCCCC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O)CC(C)C)O)[NH3+]
InChI	1/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/p+1/fC23H38N3O7/h24-26H/q+1
InChI_3D	1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/p+1/t17-,18+,19+,20+/m1/s1
AuxInfo	1/1/N:10,11,12,14,15,16,1,2,3,4,18,17,13,22,5,6,23,19,21,20,7,8,9,24,25,26,31,30,32,27,28,29,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;;s14;s14;;s15;s7s17;s8;s9s13;s10s11s17;s16s20;s23;s8s19;s7s21;d7;d8;d9;s6;s18;s20;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s30;s31;s32;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.366,-1.366,0;0,-3,0;-3.5,-4.866,0;-2.5,-5.866,0;1.7321,-3,0;0,-1,0;-6.366,-.366,0;-7.366,-.366,0;-5.366,-.366,0;-2.5,-3.866,0;-8.366,-.366,0;-2.5,-2.866,0;-3.366,-.366,0;0,-2,0;-2.5,-4.866,0;-4.366,-.366,0;-4.366,.634,0;-2.5,-1.866,0;-1,-2,0;-1,-3.7321,0;-4.2321,-1.866,0;-.866,-3.5,0;0,3.0104,0;-9.366,-.366,0;-2.366,-.366,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-5.366,0;-3.5,-4.366,0;-4,-4.866,0;-2,-5.866,0;-3,-5.866,0;-2.5,-6.366,0;1.4821,-2.567,0;1.9821,-3.433,0;2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-6.366,.134,0;-6.366,-.866,0;-7.366,-.866,0;-7.366,.134,0;-5.366,.134,0;-5.366,-.866,0;-2,-3.866,0;-3,-3.866,0;-8.366,-.866,0;-8.366,.134,0;-3,-2.866,0;-3.366,.134,0;.5,-2,0;-2,-4.866,0;-4.366,-.866,0;-4.866,.634,0;-3.866,.634,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-9.616,-.799,0;-2.116,.067,0;-4.366,1.134,0;
Duplicates	CHEMBL5194823_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194823_p7.sdf