CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102390_p7 (2540)

Formula C₂₃H₃₆N₃O₆

MW 450.55

InChIKey LGBGBJRXINUEFH-LLDRQIBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.6681

PSA 118.4

MR 124.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.60298

PM7_Total_Energy_ev -5635.95118

PM7_Electronic_Energy_ev -49240.4242

PM7_Dipole_Debye 12.44578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.565

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 494.87

PM7_COSMO_Volue_cubic_ang 563.31

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 11.565

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -7.7

PM7_Electronigativity_ev 7.7

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 7.670116429495472

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

SMILES c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(C2)NC(=O)C(CO)NC(=O)OC(C)(C)C

Canonical_SMILES OC[C@H](C(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C)NC(=O)OC(C)(C)C

InChI 1/C23H35N3O6/c1-16(28)17-6-8-19(9-7-17)31-13-5-11-26-12-10-18(14-26)24-21(29)20(15-27)25-22(30)32-23(2,3)4/h6-9,18,20,27H,5,10-15H2,1-4H3,(H,24,29)(H,25,30)/p+1/fC23H36N3O6/h24-26H/q+1

InChI_3D 1S/C23H35N3O6/c1-16(28)17-6-8-19(9-7-17)31-13-5-11-26-12-10-18(14-26)24-21(29)20(15-27)25-22(30)32-23(2,3)4/h6-9,18,20,27H,5,10-15H2,1-4H3,(H,24,29)(H,25,30)/p+1/t18-,20+/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,10,19,11,20,12,21,7,5,13,6,22,8,9,23,25,26,24,30,27,28,29,31,32/E:(2,3,4)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s10s12;s7;;;;;s18;s18;;s8s21;s15s16s17;s11s12s19;s8s13;s9s22;d7;d8;d9;s21;s6s20;s9s23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s30;s24;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-1.7612,7.9307,0;-2.3783,6.0174,0;-1.4542,8.8824,0;3.0202,-1.3182,0;2.8369,-2.8129,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;.7243,-4.4057,0;1.3684,-3.1467,0;1.9834,-5.0498,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;4.9758,-1.7371,0;3.998,-1.5276,0;1.6759,-4.0982,0;.5008,1.5426,0;2.7127,-.3666,0;3.7885,-2.5054,0;-.4765,9.0925,0;2.3498,-2.0602,0;2.0949,-2.1426,0;5.9536,-1.9466,0;-2.6852,5.0656,0;2.6274,-3.7907,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;.5706,-3.9299,0;.8781,-4.8815,0;.2486,-4.5595,0;.8926,-3.3004,0;1.8442,-2.9929,0;1.2147,-2.6709,0;2.4592,-4.896,0;2.1371,-5.5256,0;1.5076,-5.2035,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;5.0805,-1.2482,0;4.871,-2.226,0;4.1027,-1.0387,0;3.0478,.0044,0;4.1595,-2.8406,0;6.2888,-1.5756,0;.835,1.9145,0;

Duplicates CHEMBL102390_p7;CHEMBL316968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.sdf

Formula	C₂₃H₃₆N₃O₆
MW	450.55
InChIKey	LGBGBJRXINUEFH-LLDRQIBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.6681
PSA	118.4
MR	124.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.60298
PM7_Total_Energy_ev	-5635.95118
PM7_Electronic_Energy_ev	-49240.4242
PM7_Dipole_Debye	12.44578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.565
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	494.87
PM7_COSMO_Volue_cubic_ang	563.31
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	11.565
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-7.7
PM7_Electronigativity_ev	7.7
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	7.670116429495472
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(C2)NC(=O)C(CO)NC(=O)OC(C)(C)C
Canonical_SMILES	OC[C@H](C(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C)NC(=O)OC(C)(C)C
InChI	1/C23H35N3O6/c1-16(28)17-6-8-19(9-7-17)31-13-5-11-26-12-10-18(14-26)24-21(29)20(15-27)25-22(30)32-23(2,3)4/h6-9,18,20,27H,5,10-15H2,1-4H3,(H,24,29)(H,25,30)/p+1/fC23H36N3O6/h24-26H/q+1
InChI_3D	1S/C23H35N3O6/c1-16(28)17-6-8-19(9-7-17)31-13-5-11-26-12-10-18(14-26)24-21(29)20(15-27)25-22(30)32-23(2,3)4/h6-9,18,20,27H,5,10-15H2,1-4H3,(H,24,29)(H,25,30)/p+1/t18-,20+/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,10,19,11,20,12,21,7,5,13,6,22,8,9,23,25,26,24,30,27,28,29,31,32/E:(2,3,4)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s10s12;s7;;;;;s18;s18;;s8s21;s15s16s17;s11s12s19;s8s13;s9s22;d7;d8;d9;s21;s6s20;s9s23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s30;s24;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-1.7612,7.9307,0;-2.3783,6.0174,0;-1.4542,8.8824,0;3.0202,-1.3182,0;2.8369,-2.8129,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;.7243,-4.4057,0;1.3684,-3.1467,0;1.9834,-5.0498,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;4.9758,-1.7371,0;3.998,-1.5276,0;1.6759,-4.0982,0;.5008,1.5426,0;2.7127,-.3666,0;3.7885,-2.5054,0;-.4765,9.0925,0;2.3498,-2.0602,0;2.0949,-2.1426,0;5.9536,-1.9466,0;-2.6852,5.0656,0;2.6274,-3.7907,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;.5706,-3.9299,0;.8781,-4.8815,0;.2486,-4.5595,0;.8926,-3.3004,0;1.8442,-2.9929,0;1.2147,-2.6709,0;2.4592,-4.896,0;2.1371,-5.5256,0;1.5076,-5.2035,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;5.0805,-1.2482,0;4.871,-2.226,0;4.1027,-1.0387,0;3.0478,.0044,0;4.1595,-2.8406,0;6.2888,-1.5756,0;.835,1.9145,0;
Duplicates	CHEMBL102390_p7;CHEMBL316968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p7.sdf