CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17105_p7 (13344)

Formula C₂₃H₂₄FN₄O₂

MW 407.47

InChIKey YNBQAYKYNYRCCA-KOBXTKLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.3887

PSA 82.67

MR 117.454

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.72475

PM7_Total_Energy_ev -4941.48822

PM7_Electronic_Energy_ev -44045.38206

PM7_Dipole_Debye 14.01849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.041

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 380.33

PM7_COSMO_Volue_cubic_ang 489.5

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 12.041

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -7.933

PM7_Electronigativity_ev 7.933

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 7.659747930866602

OPENEYE_Name cyclopropyl-[[1-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]ammonium

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)C[NH2+]C5CC5)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CC(C1)C[NH2+]C1CC1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)/p+1/fC23H24FN4O2/h25,27H/q+1

InChI_3D 1S/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)/p+1

AuxInfo 1/1/N:1,2,3,4,5,16,17,6,7,22,23,18,19,11,20,21,8,9,10,12,13,14,15,30,27,24,25,26,28,29/E:(6,7)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;s16;;;s18s19;s16s17;s11s13;s20;d13;s14s24;s15s18s19;s21s23;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s25;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.8683,-4.4988,0;-3.3684,.9813,0;-2.9433,1.8865,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-2.37,1.0648,0;2.6037,-1.4989,0;-1.6664,-1.5936,0;3.4748,.0022,0;3.4735,1.0079,0;.0038,-3.9962,0;-1.9222,-.6269,0;2.5985,2.5124,0;.8653,-5.4988,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-3.8509,1.1122,0;-3.4136,.4834,0;-2.589,2.2393,0;-3.3522,2.1742,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-1.9163,1.2751,0;2.1037,-1.4988,0;3.1037,-1.499,0;-1.183,-1.4657,0;-2.1497,-1.7216,0;3.9064,1.258,0;-2.4056,-.7548,0;-1.4389,-.499,0;

Duplicates DB17105_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.sdf

Formula	C₂₃H₂₄FN₄O₂
MW	407.47
InChIKey	YNBQAYKYNYRCCA-KOBXTKLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.3887
PSA	82.67
MR	117.454
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.72475
PM7_Total_Energy_ev	-4941.48822
PM7_Electronic_Energy_ev	-44045.38206
PM7_Dipole_Debye	14.01849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.041
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	380.33
PM7_COSMO_Volue_cubic_ang	489.5
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	12.041
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-7.933
PM7_Electronigativity_ev	7.933
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	7.659747930866602
OPENEYE_Name	cyclopropyl-[[1-[2-fluoro-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)C[NH2+]C5CC5)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CC(C1)C[NH2+]C1CC1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)/p+1/fC23H24FN4O2/h25,27H/q+1
InChI_3D	1S/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)/p+1
AuxInfo	1/1/N:1,2,3,4,5,16,17,6,7,22,23,18,19,11,20,21,8,9,10,12,13,14,15,30,27,24,25,26,28,29/E:(6,7)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;s16;;;s18s19;s16s17;s11s13;s20;d13;s14s24;s15s18s19;s21s23;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s25;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.8683,-4.4988,0;-3.3684,.9813,0;-2.9433,1.8865,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-2.37,1.0648,0;2.6037,-1.4989,0;-1.6664,-1.5936,0;3.4748,.0022,0;3.4735,1.0079,0;.0038,-3.9962,0;-1.9222,-.6269,0;2.5985,2.5124,0;.8653,-5.4988,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-3.8509,1.1122,0;-3.4136,.4834,0;-2.589,2.2393,0;-3.3522,2.1742,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-1.9163,1.2751,0;2.1037,-1.4988,0;3.1037,-1.499,0;-1.183,-1.4657,0;-2.1497,-1.7216,0;3.9064,1.258,0;-2.4056,-.7548,0;-1.4389,-.499,0;
Duplicates	DB17105_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p7.sdf