CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17056_p7 (13311)

Formula C₂₃H₂₇FN₃O₂

MW 396.49

InChIKey DKGZKTPJOSAWFA-SFGSNZESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.763

PSA 53.85

MR 122.214

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.72422

PM7_Total_Energy_ev -4797.77721

PM7_Electronic_Energy_ev -41538.44395

PM7_Dipole_Debye 6.61945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 391.42

PM7_COSMO_Volue_cubic_ang 475.13

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -7.312

PM7_Electronigativity_ev 7.312

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 7.57943634817125

OPENEYE_Name 8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CNC(=O)C23CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@]2(CC1)C(=O)NCN2c1ccccc1

InChI 1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/p+1/fC23H27FN3O2/h25-26H/q+1

InChI_3D 1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/p+1

AuxInfo 1/1/N:1,2,3,22,6,7,21,4,5,8,9,15,16,23,17,18,19,10,12,11,14,13,20,29,24,26,25,28,27/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;s14;s21;s22;s13s19;s11s19s20;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s26;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.3341,-3.3698,0;-4.7448,-1.7379,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.2795,-3.0284,0;-5.6903,-1.3965,0;-4.5715,-2.7228,0;2.0598,2.476,0;-6.4624,-2.04,0;2.617,-.8182,0;-3.631,-3.0624,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-2.8666,-2.4177,0;-2.1021,-1.773,0;-1.3377,-1.1283,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-3.4548,-4.0468,0;-7.403,-1.7004,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.2453,-3.8618,0;-4.3621,-1.4161,0;3.214,3.1302,0;.743,2.3137,0;-6.6608,-3.3519,0;-5.7769,-.9041,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-3.1889,-2.0355,0;-2.5442,-2.7999,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;3.981,-.7935,0;-.3831,.3213,0;

Duplicates DB17056_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.sdf

Formula	C₂₃H₂₇FN₃O₂
MW	396.49
InChIKey	DKGZKTPJOSAWFA-SFGSNZESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.763
PSA	53.85
MR	122.214
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.72422
PM7_Total_Energy_ev	-4797.77721
PM7_Electronic_Energy_ev	-41538.44395
PM7_Dipole_Debye	6.61945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	391.42
PM7_COSMO_Volue_cubic_ang	475.13
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-7.312
PM7_Electronigativity_ev	7.312
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	7.57943634817125
OPENEYE_Name	8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CNC(=O)C23CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@]2(CC1)C(=O)NCN2c1ccccc1
InChI	1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/p+1/fC23H27FN3O2/h25-26H/q+1
InChI_3D	1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/p+1
AuxInfo	1/1/N:1,2,3,22,6,7,21,4,5,8,9,15,16,23,17,18,19,10,12,11,14,13,20,29,24,26,25,28,27/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;s14;s21;s22;s13s19;s11s19s20;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s26;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.3341,-3.3698,0;-4.7448,-1.7379,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.2795,-3.0284,0;-5.6903,-1.3965,0;-4.5715,-2.7228,0;2.0598,2.476,0;-6.4624,-2.04,0;2.617,-.8182,0;-3.631,-3.0624,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-2.8666,-2.4177,0;-2.1021,-1.773,0;-1.3377,-1.1283,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-3.4548,-4.0468,0;-7.403,-1.7004,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.2453,-3.8618,0;-4.3621,-1.4161,0;3.214,3.1302,0;.743,2.3137,0;-6.6608,-3.3519,0;-5.7769,-.9041,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-3.1889,-2.0355,0;-2.5442,-2.7999,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;3.981,-.7935,0;-.3831,.3213,0;
Duplicates	DB17056_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p7.sdf