CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112170_m2_p0 (13317)

Formula C₂₇H₂₆N₂O

MW 394.52

InChIKey SOLVPMUSYQWCJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 4.6738

PSA 23.55

MR 126.331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.7282

PM7_Total_Energy_ev -4332.57234

PM7_Electronic_Energy_ev -37457.39087

PM7_Dipole_Debye 4.83135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 434.8

PM7_COSMO_Volue_cubic_ang 507.79

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.7223227737590423

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-~{N},3-diphenyl-prop-2-ynamide

SMILES C(#CC(=O)N(c1ccccc1)C2CCN(CC2)Cc3ccccc3)c4ccccc4

Canonical_SMILES O=C(N(c1ccccc1)C1CCN(CC1)Cc1ccccc1)C#Cc1ccccc1

InChI 1/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2

InChI_3D 1S/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,22,23,24,25,27,18,19,20,26,21,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;d14s15;d16s17;s2;;;s22;s23;s22s23;s19;s24s25s27;s20s21s26;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;0,6.0208,0;.0912,-4.1695,0;4.341,-5.1858,0;5.6711,-4.0719,0;.8675,5.5233,0;-.8675,5.5233,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.6956,-4.4152,0;5.0257,-3.3012,0;.8675,4.5181,0;-.8675,4.5181,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.0347,-3.469,0;0,4.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;0,6.5208,0;-.0802,-4.6392,0;4.1702,-5.6558,0;6.1637,-3.9862,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.2033,-4.503,0;5.1986,-2.8321,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL112170_m2_p0;CHEMBL1180044_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.sdf

Formula	C₂₇H₂₆N₂O
MW	394.52
InChIKey	SOLVPMUSYQWCJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	4.6738
PSA	23.55
MR	126.331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.7282
PM7_Total_Energy_ev	-4332.57234
PM7_Electronic_Energy_ev	-37457.39087
PM7_Dipole_Debye	4.83135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	434.8
PM7_COSMO_Volue_cubic_ang	507.79
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.7223227737590423
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-~{N},3-diphenyl-prop-2-ynamide
SMILES	C(#CC(=O)N(c1ccccc1)C2CCN(CC2)Cc3ccccc3)c4ccccc4
Canonical_SMILES	O=C(N(c1ccccc1)C1CCN(CC1)Cc1ccccc1)C#Cc1ccccc1
InChI	1/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2
InChI_3D	1S/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,22,23,24,25,27,18,19,20,26,21,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;d14s15;d16s17;s2;;;s22;s23;s22s23;s19;s24s25s27;s20s21s26;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;0,6.0208,0;.0912,-4.1695,0;4.341,-5.1858,0;5.6711,-4.0719,0;.8675,5.5233,0;-.8675,5.5233,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.6956,-4.4152,0;5.0257,-3.3012,0;.8675,4.5181,0;-.8675,4.5181,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.0347,-3.469,0;0,4.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;0,6.5208,0;-.0802,-4.6392,0;4.1702,-5.6558,0;6.1637,-3.9862,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.2033,-4.503,0;5.1986,-2.8321,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL112170_m2_p0;CHEMBL1180044_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p0.sdf