CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198980_p7 (2541933)

Formula C₂₂H₂₉N₂O

MW 337.48

InChIKey UBXNIOQMIRVNIT-VFUFJJOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

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 4.19

logP 4.2419

PSA 24.75

MR 107.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.24854

PM7_Total_Energy_ev -3755.41896

PM7_Electronic_Energy_ev -32537.54785

PM7_Dipole_Debye 7.53698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 378.76

PM7_COSMO_Volue_cubic_ang 448.59

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -7.86

PM7_Electronigativity_ev 7.86

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 7.391672648959081

OPENEYE_Name ~{N}-benzyl-~{N}-(1-benzylpiperidin-1-ium-4-yl)propanamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccccc3

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

InChI 1/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1/fC22H29N2O/h23H/q+1

InChI_3D 1S/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,21,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s16s17s20;s13s18s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.0671,5.6511,0;5.0737,-.6491,0;-2.0831,5.8295,0;-3.41,4.7117,0;4.7335,-1.5895,0;4.4339,.1195,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.7434,-1.7631,0;3.4438,-.0541,0;-1.7718,4.1135,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.1275,3.3488,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-3.3892,6.0334,0;5.5662,-.5627,0;-1.9137,6.2999,0;-3.9024,4.6246,0;5.0551,-1.9723,0;4.606,.5889,0;-.9435,5.15,0;-2.9338,3.4732,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.3221,2.3928,0;

Duplicates CHEMBL5198980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.sdf

Formula	C₂₂H₂₉N₂O
MW	337.48
InChIKey	UBXNIOQMIRVNIT-VFUFJJOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
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	4.19
logP	4.2419
PSA	24.75
MR	107.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.24854
PM7_Total_Energy_ev	-3755.41896
PM7_Electronic_Energy_ev	-32537.54785
PM7_Dipole_Debye	7.53698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	378.76
PM7_COSMO_Volue_cubic_ang	448.59
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-7.86
PM7_Electronigativity_ev	7.86
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	7.391672648959081
OPENEYE_Name	~{N}-benzyl-~{N}-(1-benzylpiperidin-1-ium-4-yl)propanamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccccc3
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](CC1)Cc1ccccc1)Cc1ccccc1
InChI	1/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1/fC22H29N2O/h23H/q+1
InChI_3D	1S/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,21,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s16s17s20;s13s18s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.0671,5.6511,0;5.0737,-.6491,0;-2.0831,5.8295,0;-3.41,4.7117,0;4.7335,-1.5895,0;4.4339,.1195,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.7434,-1.7631,0;3.4438,-.0541,0;-1.7718,4.1135,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.1275,3.3488,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-3.3892,6.0334,0;5.5662,-.5627,0;-1.9137,6.2999,0;-3.9024,4.6246,0;5.0551,-1.9723,0;4.606,.5889,0;-.9435,5.15,0;-2.9338,3.4732,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.3221,2.3928,0;
Duplicates	CHEMBL5198980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p7.sdf