CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112413_m2_p7 (13611)

Formula C₂₂H₃₀N₂

MW 322.49

InChIKey YRTVIZSNPPJZLP-NECWVJHWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 3.0312

PSA 8.88

MR 109.289

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 404.85586

PM7_Total_Energy_ev -3463.25631

PM7_Electronic_Energy_ev -28624.10127

PM7_Dipole_Debye 9.83073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.916

PM7_LUMO_Energy_ev -6.733

PM7_COSMO_Area_square_ang 387.78

PM7_COSMO_Volue_cubic_ang 445.79

PM7_Electron_Affinity_ev 6.733

PM7_Ionization_Energy_ev 13.916

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -10.3245

PM7_Electronigativity_ev 10.3245

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 14.839941563413616

OPENEYE_Name (~{S})-(1-benzylpiperidin-1-ium-4-yl)-[(~{E})-cinnamyl]-methyl-ammonium

SMILES c1ccc(cc1)C=CC[NH+](C2CC[NH+](CC2)Cc3ccccc3)C

Canonical_SMILES C[N@H+]([C@@H]1CC[N@H+](CC1)Cc1ccccc1)C/C=C/c1ccccc1

InChI 1/C22H28N2/c1-23(16-8-13-20-9-4-2-5-10-20)22-14-17-24(18-15-22)19-21-11-6-3-7-12-21/h2-13,22H,14-19H2,1H3/p+2/fC22H30N2/h23-24H/q+2

InChI_3D 1S/C22H28N2/c1-23(16-8-13-20-9-4-2-5-10-20)22-14-17-24(18-15-22)19-21-11-6-3-7-12-21/h2-13,22H,14-19H2,1H3/p+2/b13-8+

AuxInfo 1/1/N:20,1,2,3,4,5,6,14,7,8,9,10,13,15,16,22,17,18,21,11,12,19,24,23/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s16;s15s16;;s12;s14;s17s18s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-3.6571,-4.2156,0;-3.0671,5.6511,0;-2.7187,-4.5613,0;-3.8326,-3.2311,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.948,-3.9159,0;-3.062,-2.5858,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-2.1158,-2.9249,0;-1.7718,4.1135,0;-1.3491,-2.2828,0;-.4098,-2.6258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;-1.1275,3.3488,0;.3569,-1.9837,0;0,2.0104,0;1.1236,-1.3417,0;-4.0404,-4.5367,0;-3.3892,6.0334,0;-2.6331,-5.0539,0;-4.3026,-3.0604,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.4789,-4.0888,0;-3.1498,-2.0935,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.4355,-1.7903,0;-.3234,-3.1182,0;-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;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;-.7451,3.6709,0;-1.5099,3.0266,0;.6779,-2.367,0;.0359,-1.6004,0;.3221,2.3928,0;1.5069,-1.0206,0;

Duplicates CHEMBL112413_m2_p7;CHEMBL1180053_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.sdf

Formula	C₂₂H₃₀N₂
MW	322.49
InChIKey	YRTVIZSNPPJZLP-NECWVJHWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	3.0312
PSA	8.88
MR	109.289
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	404.85586
PM7_Total_Energy_ev	-3463.25631
PM7_Electronic_Energy_ev	-28624.10127
PM7_Dipole_Debye	9.83073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.916
PM7_LUMO_Energy_ev	-6.733
PM7_COSMO_Area_square_ang	387.78
PM7_COSMO_Volue_cubic_ang	445.79
PM7_Electron_Affinity_ev	6.733
PM7_Ionization_Energy_ev	13.916
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-10.3245
PM7_Electronigativity_ev	10.3245
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	14.839941563413616
OPENEYE_Name	(~{S})-(1-benzylpiperidin-1-ium-4-yl)-[(~{E})-cinnamyl]-methyl-ammonium
SMILES	c1ccc(cc1)C=CC[NH+](C2CC[NH+](CC2)Cc3ccccc3)C
Canonical_SMILES	C[N@H+]([C@@H]1CC[N@H+](CC1)Cc1ccccc1)C/C=C/c1ccccc1
InChI	1/C22H28N2/c1-23(16-8-13-20-9-4-2-5-10-20)22-14-17-24(18-15-22)19-21-11-6-3-7-12-21/h2-13,22H,14-19H2,1H3/p+2/fC22H30N2/h23-24H/q+2
InChI_3D	1S/C22H28N2/c1-23(16-8-13-20-9-4-2-5-10-20)22-14-17-24(18-15-22)19-21-11-6-3-7-12-21/h2-13,22H,14-19H2,1H3/p+2/b13-8+
AuxInfo	1/1/N:20,1,2,3,4,5,6,14,7,8,9,10,13,15,16,22,17,18,21,11,12,19,24,23/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;;;s15;s16;s15s16;;s12;s14;s17s18s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-3.6571,-4.2156,0;-3.0671,5.6511,0;-2.7187,-4.5613,0;-3.8326,-3.2311,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.948,-3.9159,0;-3.062,-2.5858,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-2.1158,-2.9249,0;-1.7718,4.1135,0;-1.3491,-2.2828,0;-.4098,-2.6258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;-1.1275,3.3488,0;.3569,-1.9837,0;0,2.0104,0;1.1236,-1.3417,0;-4.0404,-4.5367,0;-3.3892,6.0334,0;-2.6331,-5.0539,0;-4.3026,-3.0604,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.4789,-4.0888,0;-3.1498,-2.0935,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.4355,-1.7903,0;-.3234,-3.1182,0;-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;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;-.7451,3.6709,0;-1.5099,3.0266,0;.6779,-2.367,0;.0359,-1.6004,0;.3221,2.3928,0;1.5069,-1.0206,0;
Duplicates	CHEMBL112413_m2_p7;CHEMBL1180053_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p7.sdf