CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17105_p0 (13343)

Formula C₂₃H₂₃FN₄O₂

MW 406.46

InChIKey YNBQAYKYNYRCCA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.8058

PSA 78.09

MR 116.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.31784

PM7_Total_Energy_ev -4934.05281

PM7_Electronic_Energy_ev -42970.80082

PM7_Dipole_Debye 5.07311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 382.54

PM7_COSMO_Volue_cubic_ang 503.78

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.173200953016875

OPENEYE_Name 4-[[3-[3-[(cyclopropylamino)methyl]azetidine-1-carbonyl]-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)CNC5CC5)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CC(C1)CNC1CC1)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)/f/h27H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.7977,.6327,0;-3.7054,.2132,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-2.8873,-.3651,0;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;-2.9256,1.1161,0;-2.2995,.675,0;-4.0605,-.1389,0;-3.9907,.6239,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-3.1004,-.8175,0;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;-1.5676,-.2744,0;

Duplicates DB17105_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.sdf

Formula	C₂₃H₂₃FN₄O₂
MW	406.46
InChIKey	YNBQAYKYNYRCCA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.8058
PSA	78.09
MR	116.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.31784
PM7_Total_Energy_ev	-4934.05281
PM7_Electronic_Energy_ev	-42970.80082
PM7_Dipole_Debye	5.07311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	382.54
PM7_COSMO_Volue_cubic_ang	503.78
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.173200953016875
OPENEYE_Name	4-[[3-[3-[(cyclopropylamino)methyl]azetidine-1-carbonyl]-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)CNC5CC5)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CC(C1)CNC1CC1)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)/f/h27H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.7977,.6327,0;-3.7054,.2132,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-2.8873,-.3651,0;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;-2.9256,1.1161,0;-2.2995,.675,0;-4.0605,-.1389,0;-3.9907,.6239,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-3.1004,-.8175,0;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;-1.5676,-.2744,0;
Duplicates	DB17105_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17105_p0.sdf