CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104092_p7 (4231)

Formula C₂₄H₂₅N₂

MW 341.47

InChIKey LGKGAIBCFWVOCC-GGKBFACENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 4.8771

PSA 9.37

MR 112.298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.53156

PM7_Total_Energy_ev -3649.06304

PM7_Electronic_Energy_ev -30129.64313

PM7_Dipole_Debye 13.44204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.124

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 400.46

PM7_COSMO_Volue_cubic_ang 448.17

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 11.124

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -7.5745

PM7_Electronigativity_ev 7.5745

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 8.081849591491759

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

SMILES C(#Cc1cccn1C2CC[NH+](CC2)Cc3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C#Cc1cccn1[C@@H]1CC[N@H+](CC1)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/p+1/fC24H25N2/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.1924,.4175,0;2.6591,-.4285,0;4.7976,2.9642,0;-3.0671,5.6511,0;5.2662,2.0808,0;3.7984,3.0059,0;-2.0831,5.8295,0;-3.41,4.7117,0;1.7278,-2.8468,0;4.7302,1.2304,0;3.2624,2.1555,0;2.4966,-2.205,0;-1.4355,5.0607,0;-2.7624,3.9429,0;.8825,-2.3126,0;3.7256,1.2634,0;2.1259,-1.2745,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;5.0642,3.3872,0;-3.3892,6.0334,0;5.7658,2.0621,0;3.566,3.4486,0;-1.9137,6.2999,0;-3.9024,4.6246,0;1.7607,-3.3457,0;4.9645,.7887,0;2.7629,2.1764,0;2.9812,-2.3277,0;-.9435,5.15,0;-2.9338,3.4732,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL104092_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.sdf

Formula	C₂₄H₂₅N₂
MW	341.47
InChIKey	LGKGAIBCFWVOCC-GGKBFACENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	4.8771
PSA	9.37
MR	112.298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.53156
PM7_Total_Energy_ev	-3649.06304
PM7_Electronic_Energy_ev	-30129.64313
PM7_Dipole_Debye	13.44204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.124
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	400.46
PM7_COSMO_Volue_cubic_ang	448.17
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	11.124
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-7.5745
PM7_Electronigativity_ev	7.5745
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	8.081849591491759
OPENEYE_Name	1-benzyl-4-[2-(2-phenylethynyl)pyrrol-1-yl]piperidin-1-ium
SMILES	C(#Cc1cccn1C2CC[NH+](CC2)Cc3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C#Cc1cccn1[C@@H]1CC[N@H+](CC1)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/p+1/fC24H25N2/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.1924,.4175,0;2.6591,-.4285,0;4.7976,2.9642,0;-3.0671,5.6511,0;5.2662,2.0808,0;3.7984,3.0059,0;-2.0831,5.8295,0;-3.41,4.7117,0;1.7278,-2.8468,0;4.7302,1.2304,0;3.2624,2.1555,0;2.4966,-2.205,0;-1.4355,5.0607,0;-2.7624,3.9429,0;.8825,-2.3126,0;3.7256,1.2634,0;2.1259,-1.2745,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;5.0642,3.3872,0;-3.3892,6.0334,0;5.7658,2.0621,0;3.566,3.4486,0;-1.9137,6.2999,0;-3.9024,4.6246,0;1.7607,-3.3457,0;4.9645,.7887,0;2.7629,2.1764,0;2.9812,-2.3277,0;-.9435,5.15,0;-2.9338,3.4732,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL104092_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104092_p7.sdf