CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11943 (9663)

Formula C₁₈H₁₂ClF₃N₄O₄

MW 440.77

InChIKey DYDCPNMLZGFQTM-IZXXCKEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 2.5639

PSA 121.68

MR 104.585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.58629

PM7_Total_Energy_ev -5960.35176

PM7_Electronic_Energy_ev -44294.88908

PM7_Dipole_Debye 8.60586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 373.87

PM7_COSMO_Volue_cubic_ang 438.11

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.5644360496492173

OPENEYE_Name 1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CC(C3)O)Cl)n(cc(c2=O)C(=O)O)c4c(cc(c(n4)N)F)F

Canonical_SMILES OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F

InChI 1/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)/f/h29H,23H2

InChI_3D 1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

AuxInfo 1/1/N:1,2,16,17,12,18,3,14,6,8,7,9,4,5,13,11,10,15,30,27,29,28,22,19,21,20,26,23,24,25/E:(3,4)(29,30)/F:1,2,16,17,12,18,3,14,6,8,7,9,4,5,13,11,10,15,30,27,29,28,22,19,21,20,26,23,25,24/E:(3,4)/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHH/rB:;d1;s3;;s1d5;d2;s2;d4s5;s7;d8;;s3;d12s13;s14;;;s16s17;d10s11;s4s10s12;s5s16s17;s11;d13;d15;s15;s18;s6;s7;s8;s9;s1;s2;s12;s16;s16;s17;s17;s18;s22;s22;s25;s26;/rC:.8707,-.4993,0;3.4918,4.01,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4889,3.01,0;2.6302,4.5176,0;.8707,1.5185,0;2.6154,2.5125,0;1.7567,4.0201,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.8326,1.2447,0;-1.1292,2.4714,0;-2.0942,2.2097,0;1.7449,3.015,0;2.6125,1.5125,0;-.8675,1.5063,0;.8952,4.5277,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.3559,3.1749,0;-.8653,-.5013,0;4.3527,2.5062,0;2.6375,5.5176,0;.8707,2.5185,0;.8712,-.9993,0;3.9263,4.2575,0;3.9191,1.2491,0;-2.3152,1.1138,0;-1.7017,.7621,0;-.6466,2.6022,0;-1.26,2.954,0;-2.5768,2.0789,0;.46,4.2816,0;.8996,5.0277,0;5.6441,-.2694,0;-2.8393,3.3029,0;

Duplicates DB11943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.sdf

Formula	C₁₈H₁₂ClF₃N₄O₄
MW	440.77
InChIKey	DYDCPNMLZGFQTM-IZXXCKEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	2.5639
PSA	121.68
MR	104.585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.58629
PM7_Total_Energy_ev	-5960.35176
PM7_Electronic_Energy_ev	-44294.88908
PM7_Dipole_Debye	8.60586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	373.87
PM7_COSMO_Volue_cubic_ang	438.11
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.5644360496492173
OPENEYE_Name	1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CC(C3)O)Cl)n(cc(c2=O)C(=O)O)c4c(cc(c(n4)N)F)F
Canonical_SMILES	OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
InChI	1/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)/f/h29H,23H2
InChI_3D	1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
AuxInfo	1/1/N:1,2,16,17,12,18,3,14,6,8,7,9,4,5,13,11,10,15,30,27,29,28,22,19,21,20,26,23,24,25/E:(3,4)(29,30)/F:1,2,16,17,12,18,3,14,6,8,7,9,4,5,13,11,10,15,30,27,29,28,22,19,21,20,26,23,25,24/E:(3,4)/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHH/rB:;d1;s3;;s1d5;d2;s2;d4s5;s7;d8;;s3;d12s13;s14;;;s16s17;d10s11;s4s10s12;s5s16s17;s11;d13;d15;s15;s18;s6;s7;s8;s9;s1;s2;s12;s16;s16;s17;s17;s18;s22;s22;s25;s26;/rC:.8707,-.4993,0;3.4918,4.01,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4889,3.01,0;2.6302,4.5176,0;.8707,1.5185,0;2.6154,2.5125,0;1.7567,4.0201,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.8326,1.2447,0;-1.1292,2.4714,0;-2.0942,2.2097,0;1.7449,3.015,0;2.6125,1.5125,0;-.8675,1.5063,0;.8952,4.5277,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-2.3559,3.1749,0;-.8653,-.5013,0;4.3527,2.5062,0;2.6375,5.5176,0;.8707,2.5185,0;.8712,-.9993,0;3.9263,4.2575,0;3.9191,1.2491,0;-2.3152,1.1138,0;-1.7017,.7621,0;-.6466,2.6022,0;-1.26,2.954,0;-2.5768,2.0789,0;.46,4.2816,0;.8996,5.0277,0;5.6441,-.2694,0;-2.8393,3.3029,0;
Duplicates	DB11943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11943.sdf