CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05316_p7 (5398)

Formula C₂₅H₃₅FN₃O₂

MW 428.57

InChIKey RKEWSXXUOLRFBX-ATRGNOMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.2095

PSA 46.01

MR 127.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.54772

PM7_Total_Energy_ev -5152.12566

PM7_Electronic_Energy_ev -46997.15856

PM7_Dipole_Debye 20.48426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 458.02

PM7_COSMO_Volue_cubic_ang 551.45

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -7.1965

PM7_Electronigativity_ev 7.1965

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 7.283028019969062

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea

SMILES c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cc1)F)C

InChI 1/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1/fC25H35FN3O2/h27-28H/q+1

InChI_3D 1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1

AuxInfo 1/1/N:19,20,21,3,4,1,2,7,8,5,6,14,15,16,17,22,23,24,25,9,10,12,18,11,13,31,27,26,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;;s9;s10;;s19s20s24;s16s17s21;s13s22;s13s18s23;d13;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s26;/rC:-.7302,-4.5213,0;.8996,-5.1162,0;2.9522,.5191,0;3.2518,-1.1898,0;-1.0749,-5.4655,0;.5549,-6.0605,0;3.9423,.6927,0;4.2419,-1.0162,0;.2553,-4.3514,0;2.612,-.4213,0;-.4341,-6.2399,0;4.5922,-.0741,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.9197,-6.5397,0;-2.5743,-8.5096,0;-1.1275,3.3488,0;.5982,-3.4121,0;1.627,-.594,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;.642,-.7667,0;-.6859,-1.8787,0;-.777,-7.1793,0;5.5772,.0986,0;-1.0507,-4.1375,0;1.392,-5.0292,0;2.6306,.902,0;3.0797,-1.6593,0;-1.5677,-5.5504,0;.877,-6.4429,0;4.1124,1.1629,0;4.5618,-1.4005,0;-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;-2.4272,-6.4533,0;-3.4122,-6.626,0;-3.006,-6.0472,0;-3.0668,-8.596,0;-2.0818,-8.4233,0;-2.488,-9.0021,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;.3221,2.3928,0;

Duplicates DB05316_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.sdf

Formula	C₂₅H₃₅FN₃O₂
MW	428.57
InChIKey	RKEWSXXUOLRFBX-ATRGNOMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.2095
PSA	46.01
MR	127.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.54772
PM7_Total_Energy_ev	-5152.12566
PM7_Electronic_Energy_ev	-46997.15856
PM7_Dipole_Debye	20.48426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	458.02
PM7_COSMO_Volue_cubic_ang	551.45
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-7.1965
PM7_Electronigativity_ev	7.1965
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	7.283028019969062
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cc1)F)C
InChI	1/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1/fC25H35FN3O2/h27-28H/q+1
InChI_3D	1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1
AuxInfo	1/1/N:19,20,21,3,4,1,2,7,8,5,6,14,15,16,17,22,23,24,25,9,10,12,18,11,13,31,27,26,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;;s9;s10;;s19s20s24;s16s17s21;s13s22;s13s18s23;d13;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s26;/rC:-.7302,-4.5213,0;.8996,-5.1162,0;2.9522,.5191,0;3.2518,-1.1898,0;-1.0749,-5.4655,0;.5549,-6.0605,0;3.9423,.6927,0;4.2419,-1.0162,0;.2553,-4.3514,0;2.612,-.4213,0;-.4341,-6.2399,0;4.5922,-.0741,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.9197,-6.5397,0;-2.5743,-8.5096,0;-1.1275,3.3488,0;.5982,-3.4121,0;1.627,-.594,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;.642,-.7667,0;-.6859,-1.8787,0;-.777,-7.1793,0;5.5772,.0986,0;-1.0507,-4.1375,0;1.392,-5.0292,0;2.6306,.902,0;3.0797,-1.6593,0;-1.5677,-5.5504,0;.877,-6.4429,0;4.1124,1.1629,0;4.5618,-1.4005,0;-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;-2.4272,-6.4533,0;-3.4122,-6.626,0;-3.006,-6.0472,0;-3.0668,-8.596,0;-2.0818,-8.4233,0;-2.488,-9.0021,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;.3221,2.3928,0;
Duplicates	DB05316_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05316_p7.sdf