CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187189_p7 (2529086)

Formula C₂₃H₃₀FN₂O₂

MW 385.5

InChIKey LLTSRXXFKBIVDH-NRNPPARLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.6599

PSA 33.98

MR 113.764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.35122

PM7_Total_Energy_ev -4651.89168

PM7_Electronic_Energy_ev -38657.62188

PM7_Dipole_Debye 7.24262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.208

PM7_LUMO_Energy_ev -3.486

PM7_COSMO_Area_square_ang 423.23

PM7_COSMO_Volue_cubic_ang 491.95

PM7_Electron_Affinity_ev 3.486

PM7_Ionization_Energy_ev 12.208

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -7.847

PM7_Electronigativity_ev 7.847

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 7.059780898876404

OPENEYE_Name ~{N}-[(4-fluorophenyl)methyl]-2-methoxy-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]acetamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)COC)Cc3ccc(cc3)F

Canonical_SMILES COCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccc(cc1)F

InChI 1/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3/p+1/fC23H30FN2O2/h25H/q+1

InChI_3D 1S/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3/p+1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,20,14,15,23,16,17,21,22,10,11,12,18,13,28,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s11;s13;s20;s16s17s23;s13s18s21;d13;s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;3.4337,-.0559,0;3.7334,-1.7648,0;4.4238,.1177,0;4.7235,-1.5912,0;-2.4161,4.8783,0;3.0935,-.9963,0;5.0737,-.6491,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;-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;-1.1893,-2.6264,0;6.0587,-.4764,0;-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;3.1122,.327,0;3.5612,-2.2343,0;4.5939,.5879,0;5.0434,-1.9755,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;-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 CHEMBL5187189_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.sdf

Formula	C₂₃H₃₀FN₂O₂
MW	385.5
InChIKey	LLTSRXXFKBIVDH-NRNPPARLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.6599
PSA	33.98
MR	113.764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.35122
PM7_Total_Energy_ev	-4651.89168
PM7_Electronic_Energy_ev	-38657.62188
PM7_Dipole_Debye	7.24262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.208
PM7_LUMO_Energy_ev	-3.486
PM7_COSMO_Area_square_ang	423.23
PM7_COSMO_Volue_cubic_ang	491.95
PM7_Electron_Affinity_ev	3.486
PM7_Ionization_Energy_ev	12.208
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-7.847
PM7_Electronigativity_ev	7.847
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	7.059780898876404
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-2-methoxy-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]acetamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)COC)Cc3ccc(cc3)F
Canonical_SMILES	COCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccc(cc1)F
InChI	1/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3/p+1/fC23H30FN2O2/h25H/q+1
InChI_3D	1S/C23H29FN2O2/c1-28-18-23(27)26(17-20-7-9-21(24)10-8-20)22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3/p+1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,20,14,15,23,16,17,21,22,10,11,12,18,13,28,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s11;s13;s20;s16s17s23;s13s18s21;d13;s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;3.4337,-.0559,0;3.7334,-1.7648,0;4.4238,.1177,0;4.7235,-1.5912,0;-2.4161,4.8783,0;3.0935,-.9963,0;5.0737,-.6491,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;-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;-1.1893,-2.6264,0;6.0587,-.4764,0;-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;3.1122,.327,0;3.5612,-2.2343,0;4.5939,.5879,0;5.0434,-1.9755,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;-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	CHEMBL5187189_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187189_p7.sdf