CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104092_p0 (4230)

Formula C₂₄H₂₄N₂

MW 340.47

InChIKey LGKGAIBCFWVOCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 4.6629

PSA 8.17

MR 111.335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.75545

PM7_Total_Energy_ev -3641.76515

PM7_Electronic_Energy_ev -29647.70477

PM7_Dipole_Debye 3.64121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 398.53

PM7_COSMO_Volue_cubic_ang 444.92

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.3820815450643775

OPENEYE_Name 1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine

SMILES C(#Cc1cccn1C2CCN(CC2)Cc3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)CN1CCC(CC1)n1cccc1C#Cc1ccccc1

InChI 1/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2

InChI_3D 1S/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,13,14,12,1,2,19,20,15,21,22,24,16,18,17,23,26,25/E:(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s9;s7;d8;d9;s1d10s11;s2d12;d13s14;;;s19;s20;s19s20;s18;s15s17s23;s21s22s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:3.1924,.4175,0;2.6591,-.4285,0;4.7976,2.9642,0;0,6.0208,0;5.2662,2.0808,0;3.7984,3.0059,0;.8675,5.5233,0;-.8675,5.5233,0;1.7278,-2.8468,0;4.7302,1.2304,0;3.2624,2.1555,0;2.4966,-2.205,0;.8675,4.5181,0;-.8675,4.5181,0;.8825,-2.3126,0;3.7256,1.2634,0;2.1259,-1.2745,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;5.0642,3.3872,0;0,6.5208,0;5.7658,2.0621,0;3.566,3.4486,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.7607,-3.3457,0;4.9645,.7887,0;2.7629,2.1764,0;2.9812,-2.3277,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4185,-2.4989,0;-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 CHEMBL104092_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.sdf

Formula	C₂₄H₂₄N₂
MW	340.47
InChIKey	LGKGAIBCFWVOCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	4.6629
PSA	8.17
MR	111.335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.75545
PM7_Total_Energy_ev	-3641.76515
PM7_Electronic_Energy_ev	-29647.70477
PM7_Dipole_Debye	3.64121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	398.53
PM7_COSMO_Volue_cubic_ang	444.92
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.3820815450643775
OPENEYE_Name	1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidine
SMILES	C(#Cc1cccn1C2CCN(CC2)Cc3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)CN1CCC(CC1)n1cccc1C#Cc1ccccc1
InChI	1/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2
InChI_3D	1S/C24H24N2/c1-3-8-21(9-4-1)13-14-23-12-7-17-26(23)24-15-18-25(19-16-24)20-22-10-5-2-6-11-22/h1-12,17,24H,15-16,18-20H2
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,13,14,12,1,2,19,20,15,21,22,24,16,18,17,23,26,25/E:(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s9;s7;d8;d9;s1d10s11;s2d12;d13s14;;;s19;s20;s19s20;s18;s15s17s23;s21s22s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:3.1924,.4175,0;2.6591,-.4285,0;4.7976,2.9642,0;0,6.0208,0;5.2662,2.0808,0;3.7984,3.0059,0;.8675,5.5233,0;-.8675,5.5233,0;1.7278,-2.8468,0;4.7302,1.2304,0;3.2624,2.1555,0;2.4966,-2.205,0;.8675,4.5181,0;-.8675,4.5181,0;.8825,-2.3126,0;3.7256,1.2634,0;2.1259,-1.2745,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;5.0642,3.3872,0;0,6.5208,0;5.7658,2.0621,0;3.566,3.4486,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.7607,-3.3457,0;4.9645,.7887,0;2.7629,2.1764,0;2.9812,-2.3277,0;1.3012,4.2694,0;-1.3012,4.2694,0;.4185,-2.4989,0;-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	CHEMBL104092_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p0.sdf