CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102390_p0 (2539)

Formula C₂₃H₃₅N₃O₆

MW 449.55

InChIKey LGBGBJRXINUEFH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.4539

PSA 117.2

MR 123.801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.25126

PM7_Total_Energy_ev -5628.93111

PM7_Electronic_Energy_ev -49192.73624

PM7_Dipole_Debye 7.46151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 482.17

PM7_COSMO_Volue_cubic_ang 559.7

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 2.486794250831136

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

SMILES c1cc(ccc1C(=O)C)OCCCN2CCC(C2)NC(=O)C(CO)NC(=O)OC(C)(C)C

Canonical_SMILES OC[C@H](C(=O)N[C@H]1CCN(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)/f/h24-25H

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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;3.0995,7.0518,0;1.3599,6.0439,0;3.9647,7.5531,0;3.0202,-1.3182,0;2.8369,-2.8129,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.7243,-4.4057,0;1.3684,-3.1467,0;1.9834,-5.0498,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;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;3.9632,8.5531,0;2.3498,-2.0602,0;2.0949,-2.1426,0;5.9536,-1.9466,0;.4947,5.5426,0;2.6274,-3.7907,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.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;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;.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;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;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;

Duplicates CHEMBL102390_p0;CHEMBL316968_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.sdf

Formula	C₂₃H₃₅N₃O₆
MW	449.55
InChIKey	LGBGBJRXINUEFH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.4539
PSA	117.2
MR	123.801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.25126
PM7_Total_Energy_ev	-5628.93111
PM7_Electronic_Energy_ev	-49192.73624
PM7_Dipole_Debye	7.46151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	482.17
PM7_COSMO_Volue_cubic_ang	559.7
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	2.486794250831136
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1C(=O)C)OCCCN2CCC(C2)NC(=O)C(CO)NC(=O)OC(C)(C)C
Canonical_SMILES	OC[C@H](C(=O)N[C@H]1CCN(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)/f/h24-25H
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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;3.0995,7.0518,0;1.3599,6.0439,0;3.9647,7.5531,0;3.0202,-1.3182,0;2.8369,-2.8129,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.7243,-4.4057,0;1.3684,-3.1467,0;1.9834,-5.0498,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;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;3.9632,8.5531,0;2.3498,-2.0602,0;2.0949,-2.1426,0;5.9536,-1.9466,0;.4947,5.5426,0;2.6274,-3.7907,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.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;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;.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;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;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;
Duplicates	CHEMBL102390_p0;CHEMBL316968_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102390_p0.sdf