CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112413_m2_p0 (13610)

Formula C₂₂H₂₈N₂

MW 320.48

InChIKey YRTVIZSNPPJZLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.2341

PSA 6.48

MR 107.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.43094

PM7_Total_Energy_ev -3451.38255

PM7_Electronic_Energy_ev -27812.20394

PM7_Dipole_Debye 2.05108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 384.67

PM7_COSMO_Volue_cubic_ang 435.87

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.2048400424945447

OPENEYE_Name 1-benzyl-~{N}-[(~{E})-cinnamyl]-~{N}-methyl-piperidin-4-amine

SMILES c1ccc(cc1)C=CCN(C2CCN(CC2)Cc3ccccc3)C

Canonical_SMILES CN(C1CCN(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

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/b13-8+

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0474,-6.8149,0;0,6.0208,0;-.5969,-6.0501,0;1.0329,-6.6451,0;.8675,5.5233,0;-.8675,5.5233,0;-.2522,-5.1058,0;1.3776,-5.7008,0;.8675,4.5181,0;-.8675,4.5181,0;.7368,-4.9264,0;0,4.0104,0;1.0798,-3.9871,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;-.124,-7.2846,0;0,6.5208,0;-1.0892,-6.1371,0;1.3534,-7.0289,0;1.3001,5.7739,0;-1.3002,5.7739,0;-.5743,-4.7235,0;1.8704,-5.6159,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.5723,-3.9007,0;-.0548,-3.3067,0;-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;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;.5,3.0104,0;-.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;

Duplicates CHEMBL112413_m2_p0;CHEMBL1180053_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.sdf

Formula	C₂₂H₂₈N₂
MW	320.48
InChIKey	YRTVIZSNPPJZLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.2341
PSA	6.48
MR	107.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.43094
PM7_Total_Energy_ev	-3451.38255
PM7_Electronic_Energy_ev	-27812.20394
PM7_Dipole_Debye	2.05108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	384.67
PM7_COSMO_Volue_cubic_ang	435.87
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.2048400424945447
OPENEYE_Name	1-benzyl-~{N}-[(~{E})-cinnamyl]-~{N}-methyl-piperidin-4-amine
SMILES	c1ccc(cc1)C=CCN(C2CCN(CC2)Cc3ccccc3)C
Canonical_SMILES	CN(C1CCN(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
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/b13-8+
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0474,-6.8149,0;0,6.0208,0;-.5969,-6.0501,0;1.0329,-6.6451,0;.8675,5.5233,0;-.8675,5.5233,0;-.2522,-5.1058,0;1.3776,-5.7008,0;.8675,4.5181,0;-.8675,4.5181,0;.7368,-4.9264,0;0,4.0104,0;1.0798,-3.9871,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1086,-1.169,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;-.124,-7.2846,0;0,6.5208,0;-1.0892,-6.1371,0;1.3534,-7.0289,0;1.3001,5.7739,0;-1.3002,5.7739,0;-.5743,-4.7235,0;1.8704,-5.6159,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.5723,-3.9007,0;-.0548,-3.3067,0;-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;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;.5,3.0104,0;-.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;
Duplicates	CHEMBL112413_m2_p0;CHEMBL1180053_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112413_m2_p0.sdf