CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12073 (9808)

Formula C₂₀H₁₆ClF₂N₅O₂

MW 431.83

InChIKey UHIXWHUVLCAJQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.0686

PSA 85.83

MR 106.507

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.4607

PM7_Total_Energy_ev -5390.88511

PM7_Electronic_Energy_ev -43473.69957

PM7_Dipole_Debye 3.26057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 377.56

PM7_COSMO_Volue_cubic_ang 462.48

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.3625

PM7_Electronigativity_ev 5.3625

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 3.367655024007495

OPENEYE_Name 7-chloro-3-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one

SMILES c1cc(cc2c1c(=O)n(cn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)Cl

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](n1cnc2c(c1=O)ccc(c2)Cl)C)(Cn1ncnc1)O

InChI 1/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3

InChI_3D 1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

AuxInfo 1/0/N:17,4,3,1,2,5,6,18,7,8,15,19,14,12,9,10,13,11,16,20,30,28,29,21,23,22,24,25,26,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1;s2;s5d9;s3d6;s6d10;s4d5;;s9;;;s17;s10s18s19;s7d8;d7;s11d15;s8s18s22;s15s16s19;d16;s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s19;s27;/rC:.8679,-.4977,0;4.1202,-4.1234,0;3.6202,-4.9894,0;;.8679,1.5135,0;2.1151,-4.1261,0;7.8079,-3.0792,0;6.3286,-3.7336,0;1.7371,0,0;3.6151,-3.2543,0;1.7358,1.0056,0;2.6202,-4.9952,0;2.61,-3.2512,0;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.4903,-.0068,0;5.3562,-2.2389,0;4.9903,-.8728,0;4.4902,-1.7388,0;7.3058,-3.9457,0;7.1407,-2.3322,0;2.6012,1.5123,0;6.2222,-2.7389,0;3.4748,.0023,0;2.6037,-1.4989,0;3.6242,-1.2387,0;2.1239,-5.8634,0;2.1075,-2.3867,0;-.8675,1.5031,0;.8677,-.9977,0;4.6202,-4.1226,0;3.8714,-5.4217,0;-.4326,-.2506,0;.8679,2.0135,0;1.6151,-4.129,0;8.3053,-3.0283,0;5.9566,-4.0678,0;3.9064,1.258,0;5.9233,-.2569,0;5.0573,.2432,0;5.7404,.4262,0;5.6062,-1.8059,0;5.1062,-2.6719,0;5.4233,-1.1228,0;3.6243,-.7387,0;

Duplicates DB12073

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.sdf

Formula	C₂₀H₁₆ClF₂N₅O₂
MW	431.83
InChIKey	UHIXWHUVLCAJQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.0686
PSA	85.83
MR	106.507
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.4607
PM7_Total_Energy_ev	-5390.88511
PM7_Electronic_Energy_ev	-43473.69957
PM7_Dipole_Debye	3.26057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	377.56
PM7_COSMO_Volue_cubic_ang	462.48
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.3625
PM7_Electronigativity_ev	5.3625
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	3.367655024007495
OPENEYE_Name	7-chloro-3-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one
SMILES	c1cc(cc2c1c(=O)n(cn2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](n1cnc2c(c1=O)ccc(c2)Cl)C)(Cn1ncnc1)O
InChI	1/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3
InChI_3D	1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
AuxInfo	1/0/N:17,4,3,1,2,5,6,18,7,8,15,19,14,12,9,10,13,11,16,20,30,28,29,21,23,22,24,25,26,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1;s2;s5d9;s3d6;s6d10;s4d5;;s9;;;s17;s10s18s19;s7d8;d7;s11d15;s8s18s22;s15s16s19;d16;s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s19;s27;/rC:.8679,-.4977,0;4.1202,-4.1234,0;3.6202,-4.9894,0;;.8679,1.5135,0;2.1151,-4.1261,0;7.8079,-3.0792,0;6.3286,-3.7336,0;1.7371,0,0;3.6151,-3.2543,0;1.7358,1.0056,0;2.6202,-4.9952,0;2.61,-3.2512,0;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.4903,-.0068,0;5.3562,-2.2389,0;4.9903,-.8728,0;4.4902,-1.7388,0;7.3058,-3.9457,0;7.1407,-2.3322,0;2.6012,1.5123,0;6.2222,-2.7389,0;3.4748,.0023,0;2.6037,-1.4989,0;3.6242,-1.2387,0;2.1239,-5.8634,0;2.1075,-2.3867,0;-.8675,1.5031,0;.8677,-.9977,0;4.6202,-4.1226,0;3.8714,-5.4217,0;-.4326,-.2506,0;.8679,2.0135,0;1.6151,-4.129,0;8.3053,-3.0283,0;5.9566,-4.0678,0;3.9064,1.258,0;5.9233,-.2569,0;5.0573,.2432,0;5.7404,.4262,0;5.6062,-1.8059,0;5.1062,-2.6719,0;5.4233,-1.1228,0;3.6243,-.7387,0;
Duplicates	DB12073
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12073.sdf