CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09177_p7 (8812)

Formula C₂₂H₂₈FN₂O

MW 355.48

InChIKey KXUBAVLIJFTASZ-PRQIRFQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

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 4.35

logP 4.4279

PSA 24.75

MR 109.41

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.75305

PM7_Total_Energy_ev -4207.56851

PM7_Electronic_Energy_ev -33866.43072

PM7_Dipole_Debye 6.83869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.835

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 395.21

PM7_COSMO_Volue_cubic_ang 454.43

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 11.835

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.7065

PM7_Electronigativity_ev 7.7065

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 7.192702222356788

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)F)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1/fC22H28FN2O/h24H/q+1

InChI_3D 1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1

AuxInfo 1/1/N:19,21,1,2,3,4,5,8,9,6,7,20,14,15,22,16,17,10,12,11,18,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s13s19;s20;s16s17s22;s11s13s18;d13;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;/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;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-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;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09177_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.sdf

Formula	C₂₂H₂₈FN₂O
MW	355.48
InChIKey	KXUBAVLIJFTASZ-PRQIRFQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
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	4.35
logP	4.4279
PSA	24.75
MR	109.41
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.75305
PM7_Total_Energy_ev	-4207.56851
PM7_Electronic_Energy_ev	-33866.43072
PM7_Dipole_Debye	6.83869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.835
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	395.21
PM7_COSMO_Volue_cubic_ang	454.43
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	11.835
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.7065
PM7_Electronigativity_ev	7.7065
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	7.192702222356788
OPENEYE_Name	~{N}-(4-fluorophenyl)-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)F)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1/fC22H28FN2O/h24H/q+1
InChI_3D	1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1
AuxInfo	1/1/N:19,21,1,2,3,4,5,8,9,6,7,20,14,15,22,16,17,10,12,11,18,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s13s19;s20;s16s17s22;s11s13s18;d13;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;/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;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-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;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09177_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p7.sdf