CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103828_p0 (3936)

Formula C₂₃H₃₅N₃O₅

MW 433.55

InChIKey JWVSNNPXFZNTNU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.4815

PSA 96.97

MR 122.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.4831

PM7_Total_Energy_ev -5333.97727

PM7_Electronic_Energy_ev -46448.5199

PM7_Dipole_Debye 6.66486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 476.18

PM7_COSMO_Volue_cubic_ang 549.7

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.5007184065934065

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

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

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

InChI 1/C23H35N3O5/c1-16(24-22(29)31-23(3,4)5)21(28)25-19-11-13-26(15-19)12-6-14-30-20-9-7-18(8-10-20)17(2)27/h7-10,16,19H,6,11-15H2,1-5H3,(H,24,29)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H35N3O5/c1-16(24-22(29)31-23(3,4)5)21(28)25-19-11-13-26(15-19)12-6-14-30-20-9-7-18(8-10-20)17(2)27/h7-10,16,19H,6,11-15H2,1-5H3,(H,24,29)(H,25,28)/t16-,19+/m1/s1

AuxInfo 1/1/N:15,14,16,17,18,19,1,2,3,4,10,20,11,21,12,22,7,5,13,6,8,9,23,26,25,24,27,28,29,30,31/E:(3,4,5)(7,8)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s10s12;s7;;;;;;s19;s19;s8s15;s16s17s18;s11s12s20;s8s13;s9s22;d7;d8;d9;s6s21;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;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/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;2.2868,-1.161,0;2.1036,-2.6558,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;3.4741,-.3927,0;-.009,-4.2486,0;.635,-2.9896,0;1.25,-4.8927,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;3.2646,-1.3705,0;.9425,-3.9411,0;.5008,1.5426,0;1.9793,-.2095,0;3.0551,-2.3483,0;3.9632,8.5531,0;1.6165,-1.9031,0;1.3615,-1.9855,0;.4947,5.5426,0;1.8941,-3.6336,0;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;3.963,-.4975,0;2.9852,-.288,0;3.5788,.0962,0;-.1628,-3.7728,0;.1447,-4.7244,0;-.4848,-4.4023,0;.1593,-3.1433,0;1.1108,-2.8358,0;.4813,-2.5138,0;1.7258,-4.7389,0;1.4038,-5.3684,0;.7742,-5.0464,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.7535,-1.4753,0;2.3145,.1615,0;3.4262,-2.6835,0;

Duplicates CHEMBL103828_p0;CHEMBL320174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.sdf

Formula	C₂₃H₃₅N₃O₅
MW	433.55
InChIKey	JWVSNNPXFZNTNU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.4815
PSA	96.97
MR	122.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.4831
PM7_Total_Energy_ev	-5333.97727
PM7_Electronic_Energy_ev	-46448.5199
PM7_Dipole_Debye	6.66486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	476.18
PM7_COSMO_Volue_cubic_ang	549.7
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.5007184065934065
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1C(=O)C)OCCCN2CCC(C2)NC(=O)C(C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C)C
InChI	1/C23H35N3O5/c1-16(24-22(29)31-23(3,4)5)21(28)25-19-11-13-26(15-19)12-6-14-30-20-9-7-18(8-10-20)17(2)27/h7-10,16,19H,6,11-15H2,1-5H3,(H,24,29)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H35N3O5/c1-16(24-22(29)31-23(3,4)5)21(28)25-19-11-13-26(15-19)12-6-14-30-20-9-7-18(8-10-20)17(2)27/h7-10,16,19H,6,11-15H2,1-5H3,(H,24,29)(H,25,28)/t16-,19+/m1/s1
AuxInfo	1/1/N:15,14,16,17,18,19,1,2,3,4,10,20,11,21,12,22,7,5,13,6,8,9,23,26,25,24,27,28,29,30,31/E:(3,4,5)(7,8)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s10s12;s7;;;;;;s19;s19;s8s15;s16s17s18;s11s12s20;s8s13;s9s22;d7;d8;d9;s6s21;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;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/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;2.2868,-1.161,0;2.1036,-2.6558,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;3.4741,-.3927,0;-.009,-4.2486,0;.635,-2.9896,0;1.25,-4.8927,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;3.2646,-1.3705,0;.9425,-3.9411,0;.5008,1.5426,0;1.9793,-.2095,0;3.0551,-2.3483,0;3.9632,8.5531,0;1.6165,-1.9031,0;1.3615,-1.9855,0;.4947,5.5426,0;1.8941,-3.6336,0;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;3.963,-.4975,0;2.9852,-.288,0;3.5788,.0962,0;-.1628,-3.7728,0;.1447,-4.7244,0;-.4848,-4.4023,0;.1593,-3.1433,0;1.1108,-2.8358,0;.4813,-2.5138,0;1.7258,-4.7389,0;1.4038,-5.3684,0;.7742,-5.0464,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.7535,-1.4753,0;2.3145,.1615,0;3.4262,-2.6835,0;
Duplicates	CHEMBL103828_p0;CHEMBL320174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p0.sdf