CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15407 (12445)

Formula C₂₁H₁₆FN₇O

MW 401.4

InChIKey DOCINCLJNAXZQF-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

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 3.02

logP 3.4372

PSA 101.38

MR 111.139

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.46782

PM7_Total_Energy_ev -4857.83266

PM7_Electronic_Energy_ev -39684.81979

PM7_Dipole_Debye 4.88526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 384.19

PM7_COSMO_Volue_cubic_ang 441.82

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.41648632861049

OPENEYE_Name 6-fluoro-3-phenyl-2-[(1~{S})-1-(7~{H}-purin-6-ylamino)ethyl]quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3cc(ccc3nc2C(C)Nc4c5c(ncn4)nc[nH]5)F

Canonical_SMILES Fc1ccc2c(c1)c(=O)n(c(n2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccc1

InChI 1/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/f/h23,27H

InChI_3D 1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1

AuxInfo 1/1/N:20,1,2,3,5,6,7,4,8,10,9,21,15,14,11,12,13,16,17,19,18,30,26,24,22,23,28,25,27,29/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;;d5s6;s7d8;d13;s13;s11;;;s19s20;d9s16;s9d17;d10s16;s12d19;s10s13;s14s18s19;s17s21;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s26;s28;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;0,1.0056,0;.8679,-.4977,0;6.2219,4.7672,0;3.1248,5.9742,0;1.7371,0,0;1.7358,1.0056,0;4.2156,4.7636,0;4.9903,-.8728,0;;4.7189,5.6359,0;4.7136,3.8899,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2052,2.0084,0;4.3394,1.5082,0;5.7189,5.6323,0;5.7193,3.896,0;4.0448,6.3842,0;2.6012,1.5123,0;3.2305,4.9728,0;3.4748,.0023,0;3.8391,2.374,0;2.6037,-1.4989,0;-.8653,-.5013,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4337,1.2543,0;.8677,-.9977,0;6.7219,4.7681,0;2.6917,6.2241,0;4.9551,2.4414,0;5.4554,1.5755,0;5.6382,2.2586,0;4.5895,1.0752,0;2.8591,4.6381,0;3.3391,2.3739,0;

Duplicates DB15407

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.sdf

Formula	C₂₁H₁₆FN₇O
MW	401.4
InChIKey	DOCINCLJNAXZQF-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
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	3.02
logP	3.4372
PSA	101.38
MR	111.139
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.46782
PM7_Total_Energy_ev	-4857.83266
PM7_Electronic_Energy_ev	-39684.81979
PM7_Dipole_Debye	4.88526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	384.19
PM7_COSMO_Volue_cubic_ang	441.82
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.41648632861049
OPENEYE_Name	6-fluoro-3-phenyl-2-[(1~{S})-1-(7~{H}-purin-6-ylamino)ethyl]quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3cc(ccc3nc2C(C)Nc4c5c(ncn4)nc[nH]5)F
Canonical_SMILES	Fc1ccc2c(c1)c(=O)n(c(n2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccc1
InChI	1/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/f/h23,27H
InChI_3D	1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
AuxInfo	1/1/N:20,1,2,3,5,6,7,4,8,10,9,21,15,14,11,12,13,16,17,19,18,30,26,24,22,23,28,25,27,29/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;;d5s6;s7d8;d13;s13;s11;;;s19s20;d9s16;s9d17;d10s16;s12d19;s10s13;s14s18s19;s17s21;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s26;s28;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;0,1.0056,0;.8679,-.4977,0;6.2219,4.7672,0;3.1248,5.9742,0;1.7371,0,0;1.7358,1.0056,0;4.2156,4.7636,0;4.9903,-.8728,0;;4.7189,5.6359,0;4.7136,3.8899,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2052,2.0084,0;4.3394,1.5082,0;5.7189,5.6323,0;5.7193,3.896,0;4.0448,6.3842,0;2.6012,1.5123,0;3.2305,4.9728,0;3.4748,.0023,0;3.8391,2.374,0;2.6037,-1.4989,0;-.8653,-.5013,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4337,1.2543,0;.8677,-.9977,0;6.7219,4.7681,0;2.6917,6.2241,0;4.9551,2.4414,0;5.4554,1.5755,0;5.6382,2.2586,0;4.5895,1.0752,0;2.8591,4.6381,0;3.3391,2.3739,0;
Duplicates	DB15407
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15407.sdf