CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103828_p7 (3937)

Formula C₂₃H₃₆N₃O₅

MW 434.55

InChIKey JWVSNNPXFZNTNU-WIGVBHJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.6957

PSA 98.17

MR 123.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.69926

PM7_Total_Energy_ev -5341.08518

PM7_Electronic_Energy_ev -47524.88878

PM7_Dipole_Debye 9.03533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.551

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 467.93

PM7_COSMO_Volue_cubic_ang 552.56

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 11.551

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -7.605

PM7_Electronigativity_ev 7.605

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 7.328437024835276

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

SMILES c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(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]1CC[N@H+](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)/p+1/fC23H36N3O5/h24-26H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.2868,-1.161,0;2.1036,-2.6558,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;3.4741,-.3927,0;-.009,-4.2486,0;.635,-2.9896,0;1.25,-4.8927,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.2646,-1.3705,0;.9425,-3.9411,0;.5008,1.5426,0;1.9793,-.2095,0;3.0551,-2.3483,0;-.4765,9.0925,0;1.6165,-1.9031,0;1.3615,-1.9855,0;-2.6852,5.0656,0;1.8941,-3.6336,0;-.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;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;-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;3.7535,-1.4753,0;2.3145,.1615,0;3.4262,-2.6835,0;.835,1.9145,0;

Duplicates CHEMBL103828_p7;CHEMBL320174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.sdf

Formula	C₂₃H₃₆N₃O₅
MW	434.55
InChIKey	JWVSNNPXFZNTNU-WIGVBHJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.6957
PSA	98.17
MR	123.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.69926
PM7_Total_Energy_ev	-5341.08518
PM7_Electronic_Energy_ev	-47524.88878
PM7_Dipole_Debye	9.03533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.551
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	467.93
PM7_COSMO_Volue_cubic_ang	552.56
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	11.551
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-7.605
PM7_Electronigativity_ev	7.605
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	7.328437024835276
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(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]1CC[N@H+](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)/p+1/fC23H36N3O5/h24-26H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.2868,-1.161,0;2.1036,-2.6558,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;3.4741,-.3927,0;-.009,-4.2486,0;.635,-2.9896,0;1.25,-4.8927,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.2646,-1.3705,0;.9425,-3.9411,0;.5008,1.5426,0;1.9793,-.2095,0;3.0551,-2.3483,0;-.4765,9.0925,0;1.6165,-1.9031,0;1.3615,-1.9855,0;-2.6852,5.0656,0;1.8941,-3.6336,0;-.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;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;-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;3.7535,-1.4753,0;2.3145,.1615,0;3.4262,-2.6835,0;.835,1.9145,0;
Duplicates	CHEMBL103828_p7;CHEMBL320174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103828_p7.sdf