CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06771_p0 (6096)

Formula C₁₉H₂₁ClFN₃O₃

MW 393.85

InChIKey QFFGVLORLPOAEC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 3.91

PSA 88.56

MR 105.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.43039

PM7_Total_Energy_ev -4792.82452

PM7_Electronic_Energy_ev -38423.04047

PM7_Dipole_Debye 7.38919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 366.9

PM7_COSMO_Volue_cubic_ang 439.43

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.151764264567353

OPENEYE_Name 7-[(3~{R})-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCCCC(C3)N)Cl)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/f/h26H

InChI_3D 1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1

AuxInfo 1/1/N:11,12,15,13,14,16,1,17,7,19,18,2,9,5,6,3,4,8,10,27,26,22,21,20,23,24,25/E:(4,5)(26,27)/F:11,12,15,13,14,16,1,17,7,19,18,2,9,5,6,3,4,8,10,27,26,22,21,20,23,25,24/E:(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;s12;;s13s14;s15s17;s3s7s18;s4s16s17;s19;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s25;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.5292,3.031,0;-1.5349,3.1858,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.0256,2.1562,0;-.7941,2.5036,0;-1.6969,.9353,0;2.6176,3.2625,0;-2.6578,1.2226,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.7778,-.5233,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.008,3.1752,0;-2.4947,3.5298,0;-1.7196,3.6504,0;-1.1229,3.4692,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.4377,1.8731,0;-3.3939,2.4943,0;-.5453,2.9374,0;-.316,2.3573,0;-1.3283,.5974,0;-1.9437,.5004,0;2.1255,3.3511,0;-3.152,1.1462,0;-2.363,-.8024,0;-3.227,-.743,0;5.6441,-.2694,0;

Duplicates DB06771_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.sdf

Formula	C₁₉H₂₁ClFN₃O₃
MW	393.85
InChIKey	QFFGVLORLPOAEC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	3.91
PSA	88.56
MR	105.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.43039
PM7_Total_Energy_ev	-4792.82452
PM7_Electronic_Energy_ev	-38423.04047
PM7_Dipole_Debye	7.38919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	366.9
PM7_COSMO_Volue_cubic_ang	439.43
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.151764264567353
OPENEYE_Name	7-[(3~{R})-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCCCC(C3)N)Cl)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/f/h26H
InChI_3D	1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1
AuxInfo	1/1/N:11,12,15,13,14,16,1,17,7,19,18,2,9,5,6,3,4,8,10,27,26,22,21,20,23,24,25/E:(4,5)(26,27)/F:11,12,15,13,14,16,1,17,7,19,18,2,9,5,6,3,4,8,10,27,26,22,21,20,23,25,24/E:(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;s12;;s13s14;s15s17;s3s7s18;s4s16s17;s19;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s25;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.5292,3.031,0;-1.5349,3.1858,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.0256,2.1562,0;-.7941,2.5036,0;-1.6969,.9353,0;2.6176,3.2625,0;-2.6578,1.2226,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.7778,-.5233,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.008,3.1752,0;-2.4947,3.5298,0;-1.7196,3.6504,0;-1.1229,3.4692,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.4377,1.8731,0;-3.3939,2.4943,0;-.5453,2.9374,0;-.316,2.3573,0;-1.3283,.5974,0;-1.9437,.5004,0;2.1255,3.3511,0;-3.152,1.1462,0;-2.363,-.8024,0;-3.227,-.743,0;5.6441,-.2694,0;
Duplicates	DB06771_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06771_p0.sdf