CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109472_p0 (10171)

Formula C₃₁H₂₈N₂O₂

MW 460.57

InChIKey DAUORZLLBDGUDH-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 5.5813

PSA 41.57

MR 144.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.54463

PM7_Total_Energy_ev -5145.9991

PM7_Electronic_Energy_ev -46823.83476

PM7_Dipole_Debye 6.0274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 499.63

PM7_COSMO_Volue_cubic_ang 580.74

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.2039333045327663

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

SMILES C(#Cc1cc(c(c2c1cccc2)OC)C(=O)NC3CCN(C3)Cc4ccccc4)c5ccccc5

Canonical_SMILES COc1c(cc(c2c1cccc2)C#Cc1ccccc1)C(=O)N[C@@H]1CCN(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)/f/h32H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9948,.4907,0;6.3241,-.2511,0;9.0136,2.7238,0;.4947,5.553,0;9.3235,1.773,0;8.0364,2.9365,0;7.2507,-3.109,0;6.5764,-3.8551,0;1.3629,5.0568,0;-.3721,5.0542,0;8.6494,1.0274,0;7.3623,2.1909,0;6.9406,-2.1577,0;5.592,-3.6499,0;1.3645,4.0516,0;-.3705,4.049,0;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;.4977,3.5426,0;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;.4993,2.5426,0;.5008,1.5426,0;2.7127,-.3666,0;2.3498,-2.0602,0;3.1369,-3.7883,0;9.3489,3.0947,0;.4939,6.053,0;9.8125,1.6688,0;7.8836,3.4126,0;7.7398,-3.2131,0;6.7314,-4.3304,0;1.7952,5.3081,0;-.8051,5.3041,0;8.8043,.552,0;6.8738,2.2973,0;7.276,-1.7869,0;5.2567,-4.0208,0;1.7986,3.8036,0;-.8039,3.7996,0;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;.9993,2.5434,0;-.0007,2.5418,0;3.0478,.0044,0;

Duplicates CHEMBL109472_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.sdf

Formula	C₃₁H₂₈N₂O₂
MW	460.57
InChIKey	DAUORZLLBDGUDH-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	5.5813
PSA	41.57
MR	144.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.54463
PM7_Total_Energy_ev	-5145.9991
PM7_Electronic_Energy_ev	-46823.83476
PM7_Dipole_Debye	6.0274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	499.63
PM7_COSMO_Volue_cubic_ang	580.74
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.2039333045327663
OPENEYE_Name	~{N}-[(1~{R},3~{R})-1-benzylpyrrolidin-3-yl]-1-methoxy-4-(2-phenylethynyl)naphthalene-2-carboxamide
SMILES	C(#Cc1cc(c(c2c1cccc2)OC)C(=O)NC3CCN(C3)Cc4ccccc4)c5ccccc5
Canonical_SMILES	COc1c(cc(c2c1cccc2)C#Cc1ccccc1)C(=O)N[C@@H]1CCN(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)/f/h32H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9948,.4907,0;6.3241,-.2511,0;9.0136,2.7238,0;.4947,5.553,0;9.3235,1.773,0;8.0364,2.9365,0;7.2507,-3.109,0;6.5764,-3.8551,0;1.3629,5.0568,0;-.3721,5.0542,0;8.6494,1.0274,0;7.3623,2.1909,0;6.9406,-2.1577,0;5.592,-3.6499,0;1.3645,4.0516,0;-.3705,4.049,0;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;.4977,3.5426,0;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;.4993,2.5426,0;.5008,1.5426,0;2.7127,-.3666,0;2.3498,-2.0602,0;3.1369,-3.7883,0;9.3489,3.0947,0;.4939,6.053,0;9.8125,1.6688,0;7.8836,3.4126,0;7.7398,-3.2131,0;6.7314,-4.3304,0;1.7952,5.3081,0;-.8051,5.3041,0;8.8043,.552,0;6.8738,2.2973,0;7.276,-1.7869,0;5.2567,-4.0208,0;1.7986,3.8036,0;-.8039,3.7996,0;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;.9993,2.5434,0;-.0007,2.5418,0;3.0478,.0044,0;
Duplicates	CHEMBL109472_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109472_p0.sdf