CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109472_p7 (10172)

Formula C₃₁H₂₉N₂O₂

MW 461.58

InChIKey DAUORZLLBDGUDH-KZVSTRRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 5.7955

PSA 42.77

MR 145.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.28358

PM7_Total_Energy_ev -5153.66205

PM7_Electronic_Energy_ev -47864.98165

PM7_Dipole_Debye 16.83289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 493.87

PM7_COSMO_Volue_cubic_ang 575.85

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -7.0615

PM7_Electronigativity_ev 7.0615

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 6.917017928977667

OPENEYE_Name ~{N}-[(1~{R},3~{R})-1-benzylpyrrolidin-1-ium-3-yl]-1-methoxy-4-(2-phenylethynyl)naphthalene-2-carboxamide

SMILES C(#Cc1cc(c(c2c1cccc2)OC)C(=O)NC3CC[NH+](C3)Cc4ccccc4)c5ccccc5

Canonical_SMILES COc1c(cc(c2c1cccc2)C#Cc1ccccc1)C(=O)N[C@@H]1CC[N@@H+](C1)Cc1ccccc1

InChI 1/C31H28N2O2/c1-35-30-28-15-9-8-14-27(28)25(17-16-23-10-4-2-5-11-23)20-29(30)31(34)32-26-18-19-33(22-26)21-24-12-6-3-7-13-24/h2-15,20,26H,18-19,21-22H2,1H3,(H,32,34)/p+1/fC31H29N2O2/h32-33H/q+1

InChI_3D 1S/C31H28N2O2/c1-35-30-28-15-9-8-14-27(28)25(17-16-23-10-4-2-5-11-23)20-29(30)31(34)32-26-18-19-33(22-26)21-24-12-6-3-7-13-24/h2-15,20,26H,18-19,21-22H2,1H3,(H,32,34)/p+1/t26-/m1/s1

AuxInfo 1/1/N:30,3,4,5,6,9,10,7,8,11,12,15,16,13,14,1,2,26,27,17,31,28,18,23,19,29,20,21,22,24,25,33,32,34,35/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;;d7;d4;s4;s5;d6;s7;s8;s9;d10;;s1d11s12;s2d17;d13s19;d14s20;s17;d15s16;s21d22;s22;;s26;;s26s28;;s23;s27s28s31;s25s29;d25;s24s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s32;/rC:6.9948,.4907,0;6.3241,-.2511,0;9.0136,2.7238,0;-2.6922,5.0734,0;9.3235,1.773,0;8.0364,2.9365,0;7.2507,-3.109,0;6.5764,-3.8551,0;-1.7151,5.2862,0;-3.0019,4.1225,0;8.6494,1.0274,0;7.3623,2.1909,0;6.9406,-2.1577,0;5.592,-3.6499,0;-1.0409,4.5407,0;-2.3277,3.3769,0;4.6714,-.7807,0;7.6654,1.2325,0;5.6535,-.9929,0;5.962,-1.9442,0;5.2886,-2.6912,0;3.998,-1.5276,0;-1.3437,3.5823,0;4.3068,-2.4868,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.4467,-4.7391,0;-.673,2.8406,0;.5008,1.5426,0;2.7127,-.3666,0;2.3498,-2.0602,0;3.1369,-3.7883,0;9.3489,3.0947,0;-3.0276,5.4442,0;9.8125,1.6688,0;7.8836,3.4126,0;7.7398,-3.2131,0;6.7314,-4.3304,0;-1.5623,5.7623,0;-3.4909,4.0182,0;8.8043,.552,0;6.8738,2.2973,0;7.276,-1.7869,0;5.2567,-4.0208,0;-.5523,4.6471,0;-2.4826,2.9015,0;4.5178,-.3048,0;.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;3.9221,-4.5842,0;2.9713,-4.8939,0;3.6015,-5.2145,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.0478,.0044,0;.835,1.9145,0;

Duplicates CHEMBL109472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.sdf

Formula	C₃₁H₂₉N₂O₂
MW	461.58
InChIKey	DAUORZLLBDGUDH-KZVSTRRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	5.7955
PSA	42.77
MR	145.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.28358
PM7_Total_Energy_ev	-5153.66205
PM7_Electronic_Energy_ev	-47864.98165
PM7_Dipole_Debye	16.83289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	493.87
PM7_COSMO_Volue_cubic_ang	575.85
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-7.0615
PM7_Electronigativity_ev	7.0615
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	6.917017928977667
OPENEYE_Name	~{N}-[(1~{R},3~{R})-1-benzylpyrrolidin-1-ium-3-yl]-1-methoxy-4-(2-phenylethynyl)naphthalene-2-carboxamide
SMILES	C(#Cc1cc(c(c2c1cccc2)OC)C(=O)NC3CC[NH+](C3)Cc4ccccc4)c5ccccc5
Canonical_SMILES	COc1c(cc(c2c1cccc2)C#Cc1ccccc1)C(=O)N[C@@H]1CC[N@@H+](C1)Cc1ccccc1
InChI	1/C31H28N2O2/c1-35-30-28-15-9-8-14-27(28)25(17-16-23-10-4-2-5-11-23)20-29(30)31(34)32-26-18-19-33(22-26)21-24-12-6-3-7-13-24/h2-15,20,26H,18-19,21-22H2,1H3,(H,32,34)/p+1/fC31H29N2O2/h32-33H/q+1
InChI_3D	1S/C31H28N2O2/c1-35-30-28-15-9-8-14-27(28)25(17-16-23-10-4-2-5-11-23)20-29(30)31(34)32-26-18-19-33(22-26)21-24-12-6-3-7-13-24/h2-15,20,26H,18-19,21-22H2,1H3,(H,32,34)/p+1/t26-/m1/s1
AuxInfo	1/1/N:30,3,4,5,6,9,10,7,8,11,12,15,16,13,14,1,2,26,27,17,31,28,18,23,19,29,20,21,22,24,25,33,32,34,35/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;;d7;d4;s4;s5;d6;s7;s8;s9;d10;;s1d11s12;s2d17;d13s19;d14s20;s17;d15s16;s21d22;s22;;s26;;s26s28;;s23;s27s28s31;s25s29;d25;s24s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s32;/rC:6.9948,.4907,0;6.3241,-.2511,0;9.0136,2.7238,0;-2.6922,5.0734,0;9.3235,1.773,0;8.0364,2.9365,0;7.2507,-3.109,0;6.5764,-3.8551,0;-1.7151,5.2862,0;-3.0019,4.1225,0;8.6494,1.0274,0;7.3623,2.1909,0;6.9406,-2.1577,0;5.592,-3.6499,0;-1.0409,4.5407,0;-2.3277,3.3769,0;4.6714,-.7807,0;7.6654,1.2325,0;5.6535,-.9929,0;5.962,-1.9442,0;5.2886,-2.6912,0;3.998,-1.5276,0;-1.3437,3.5823,0;4.3068,-2.4868,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.4467,-4.7391,0;-.673,2.8406,0;.5008,1.5426,0;2.7127,-.3666,0;2.3498,-2.0602,0;3.1369,-3.7883,0;9.3489,3.0947,0;-3.0276,5.4442,0;9.8125,1.6688,0;7.8836,3.4126,0;7.7398,-3.2131,0;6.7314,-4.3304,0;-1.5623,5.7623,0;-3.4909,4.0182,0;8.8043,.552,0;6.8738,2.2973,0;7.276,-1.7869,0;5.2567,-4.0208,0;-.5523,4.6471,0;-2.4826,2.9015,0;4.5178,-.3048,0;.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;3.9221,-4.5842,0;2.9713,-4.8939,0;3.6015,-5.2145,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.0478,.0044,0;.835,1.9145,0;
Duplicates	CHEMBL109472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p7.sdf