CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111964_m2_p7 (13084)

Formula C₂₂H₂₅N₂O

MW 333.45

InChIKey ZHMASNNAKDABGT-VBVVZPIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.3132

PSA 24.75

MR 106.076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.55303

PM7_Total_Energy_ev -3699.52161

PM7_Electronic_Energy_ev -29234.06596

PM7_Dipole_Debye 11.94224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.577

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 387.48

PM7_COSMO_Volue_cubic_ang 437.32

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 11.577

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -7.653

PM7_Electronigativity_ev 7.653

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 7.462845183486238

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N}-methyl-3-phenyl-prop-2-ynamide

SMILES C(#CC(=O)N(C1CC[NH+](CC1)Cc2ccccc2)C)c3ccccc3

Canonical_SMILES CN(C(=O)C#Cc1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3/p+1/fC22H25N2O/h24H/q+1

InChI_3D 1S/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3/p+1

AuxInfo 1/1/N:21,3,4,5,6,7,8,9,10,11,12,1,2,16,17,18,19,22,13,14,20,15,24,23,25/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s2;;;s16;s17;s16s17;;s14;s18s19s22;s15s20s21;d15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;-3.0671,5.6511,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0347,-3.469,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;-3.3892,6.0334,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL111964_m2_p7;CHEMBL1180033_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.sdf

Formula	C₂₂H₂₅N₂O
MW	333.45
InChIKey	ZHMASNNAKDABGT-VBVVZPIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.3132
PSA	24.75
MR	106.076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.55303
PM7_Total_Energy_ev	-3699.52161
PM7_Electronic_Energy_ev	-29234.06596
PM7_Dipole_Debye	11.94224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.577
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	387.48
PM7_COSMO_Volue_cubic_ang	437.32
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	11.577
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-7.653
PM7_Electronigativity_ev	7.653
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	7.462845183486238
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N}-methyl-3-phenyl-prop-2-ynamide
SMILES	C(#CC(=O)N(C1CC[NH+](CC1)Cc2ccccc2)C)c3ccccc3
Canonical_SMILES	CN(C(=O)C#Cc1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3/p+1/fC22H25N2O/h24H/q+1
InChI_3D	1S/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3/p+1
AuxInfo	1/1/N:21,3,4,5,6,7,8,9,10,11,12,1,2,16,17,18,19,22,13,14,20,15,24,23,25/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s2;;;s16;s17;s16s17;;s14;s18s19s22;s15s20s21;d15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;-3.0671,5.6511,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0347,-3.469,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;-3.3892,6.0334,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL111964_m2_p7;CHEMBL1180033_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p7.sdf