CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09054_t0 (8697)

Formula C₂₂H₁₈FN₇O

MW 415.43

InChIKey IFSDAJWBUCMOAH-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.8273

PSA 101.38

MR 115.946

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.32792

PM7_Total_Energy_ev -5008.27182

PM7_Electronic_Energy_ev -42712.498

PM7_Dipole_Debye 3.85172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 395.26

PM7_COSMO_Volue_cubic_ang 465.88

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.2217845105328378

OPENEYE_Name 5-fluoro-3-phenyl-2-[(1~{S})-1-(9~{H}-purin-6-ylamino)propyl]quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3F)nc2C(CC)Nc4c5c(ncn4)[nH]cn5

Canonical_SMILES CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1nc[nH]2

InChI 1/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/f/h25,28H

InChI_3D 1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,6,7,8,5,10,9,14,15,22,13,11,12,16,17,19,18,31,25,27,23,24,29,26,28,30/E:(4,5)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d6s7;d8s11;d12;s12;s11;;;s20;s19s21;d9s16;s9d17;d10s12;s13d19;s10s16;s14s18s19;s17s22;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s27;s29;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;6.2219,4.7672,0;3.1248,5.9742,0;1.7371,0,0;4.2156,4.7636,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.7189,5.6359,0;4.7136,3.8899,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0711,2.5087,0;5.2052,2.0084,0;4.3394,1.5082,0;5.7189,5.6323,0;5.7193,3.896,0;3.2305,4.9728,0;2.6012,1.5123,0;4.0448,6.3842,0;3.4748,.0023,0;3.8391,2.374,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;6.7219,4.7681,0;2.6917,6.2241,0;6.3212,2.0758,0;5.821,2.9416,0;6.504,2.7588,0;5.4554,1.5755,0;4.9551,2.4414,0;4.5895,1.0752,0;4.1486,6.8733,0;3.3391,2.3739,0;

Duplicates DB09054_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.sdf

Formula	C₂₂H₁₈FN₇O
MW	415.43
InChIKey	IFSDAJWBUCMOAH-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.8273
PSA	101.38
MR	115.946
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.32792
PM7_Total_Energy_ev	-5008.27182
PM7_Electronic_Energy_ev	-42712.498
PM7_Dipole_Debye	3.85172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	395.26
PM7_COSMO_Volue_cubic_ang	465.88
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.2217845105328378
OPENEYE_Name	5-fluoro-3-phenyl-2-[(1~{S})-1-(9~{H}-purin-6-ylamino)propyl]quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3F)nc2C(CC)Nc4c5c(ncn4)[nH]cn5
Canonical_SMILES	CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1nc[nH]2
InChI	1/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/f/h25,28H
InChI_3D	1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,6,7,8,5,10,9,14,15,22,13,11,12,16,17,19,18,31,25,27,23,24,29,26,28,30/E:(4,5)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d6s7;d8s11;d12;s12;s11;;;s20;s19s21;d9s16;s9d17;d10s12;s13d19;s10s16;s14s18s19;s17s22;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s27;s29;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;6.2219,4.7672,0;3.1248,5.9742,0;1.7371,0,0;4.2156,4.7636,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.7189,5.6359,0;4.7136,3.8899,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0711,2.5087,0;5.2052,2.0084,0;4.3394,1.5082,0;5.7189,5.6323,0;5.7193,3.896,0;3.2305,4.9728,0;2.6012,1.5123,0;4.0448,6.3842,0;3.4748,.0023,0;3.8391,2.374,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;6.7219,4.7681,0;2.6917,6.2241,0;6.3212,2.0758,0;5.821,2.9416,0;6.504,2.7588,0;5.4554,1.5755,0;4.9551,2.4414,0;4.5895,1.0752,0;4.1486,6.8733,0;3.3391,2.3739,0;
Duplicates	DB09054_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09054_t0.sdf