CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191081_p7 (2533359)

Formula C₂₃H₂₉F₂N₂O

MW 387.49

InChIKey CJUFOQCHHPXQRR-ZRBUVBIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

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 4.55

logP 4.5626

PSA 24.75

MR 112.637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.78162

PM7_Total_Energy_ev -4809.66419

PM7_Electronic_Energy_ev -39321.34209

PM7_Dipole_Debye 6.32432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.322

PM7_LUMO_Energy_ev -3.486

PM7_COSMO_Area_square_ang 410.17

PM7_COSMO_Volue_cubic_ang 485.06

PM7_Electron_Affinity_ev 3.486

PM7_Ionization_Energy_ev 12.322

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -7.904

PM7_Electronigativity_ev 7.904

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 7.07030511543685

OPENEYE_Name ~{N}-[(2,4-difluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccc(cc3F)F

Canonical_SMILES CCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccc(cc1F)F

InChI 1/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3/p+1/fC23H29F2N2O/h26H/q+1

InChI_3D 1S/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3/p+1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,20,14,15,23,16,17,8,21,9,10,11,18,12,13,27,28,24,25,26/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;s14;s15;s14s15;;s9;s10;s13s19;s20;s16s17s23;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.4355,-.051,0;4.4205,.1217,0;4.7251,-1.5864,0;-2.4161,4.8783,0;3.0935,-.9963,0;5.067,-.6412,0;3.7366,-1.7688,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;6.0512,-.4642,0;3.3964,-2.7092,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.1139,.3318,0;4.5905,.5919,0;5.0484,-1.9679,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5191081_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.sdf

Formula	C₂₃H₂₉F₂N₂O
MW	387.49
InChIKey	CJUFOQCHHPXQRR-ZRBUVBIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
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	4.55
logP	4.5626
PSA	24.75
MR	112.637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.78162
PM7_Total_Energy_ev	-4809.66419
PM7_Electronic_Energy_ev	-39321.34209
PM7_Dipole_Debye	6.32432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.322
PM7_LUMO_Energy_ev	-3.486
PM7_COSMO_Area_square_ang	410.17
PM7_COSMO_Volue_cubic_ang	485.06
PM7_Electron_Affinity_ev	3.486
PM7_Ionization_Energy_ev	12.322
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-7.904
PM7_Electronigativity_ev	7.904
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	7.07030511543685
OPENEYE_Name	~{N}-[(2,4-difluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccc(cc3F)F
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccc(cc1F)F
InChI	1/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3/p+1/fC23H29F2N2O/h26H/q+1
InChI_3D	1S/C23H28F2N2O/c1-2-23(28)27(17-19-8-9-20(24)16-22(19)25)21-11-14-26(15-12-21)13-10-18-6-4-3-5-7-18/h3-9,16,21H,2,10-15,17H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,20,14,15,23,16,17,8,21,9,10,11,18,12,13,27,28,24,25,26/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;s14;s15;s14s15;;s9;s10;s13s19;s20;s16s17s23;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.4355,-.051,0;4.4205,.1217,0;4.7251,-1.5864,0;-2.4161,4.8783,0;3.0935,-.9963,0;5.067,-.6412,0;3.7366,-1.7688,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;6.0512,-.4642,0;3.3964,-2.7092,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.1139,.3318,0;4.5905,.5919,0;5.0484,-1.9679,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5191081_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191081_p7.sdf