CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09101 (8754)

Formula C₂₃H₂₃ClFNO₅

MW 447.89

InChIKey JUZYLCPPVHEVSV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 4.281

PSA 88.76

MR 117.732

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.32848

PM7_Total_Energy_ev -5530.49649

PM7_Electronic_Energy_ev -46373.17804

PM7_Dipole_Debye 12.03425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 428.34

PM7_COSMO_Volue_cubic_ang 511.68

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.7716677168726296

OPENEYE_Name 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1~{S})-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(c(c(c1)Cl)F)Cc2cc3c(cc2OC)n(cc(c3=O)C(=O)O)C(CO)C(C)C

Canonical_SMILES OC[C@@H](n1cc(C(=O)O)c(=O)c2c1cc(OC)c(c2)Cc1cccc(c1F)Cl)C(C)C

InChI 1/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,20,4,5,13,21,22,7,8,6,15,12,9,23,10,11,14,16,31,30,24,28,25,26,27,29/E:(1,2)(29,30)/F:17,18,19,1,2,3,20,4,5,13,21,22,7,8,6,15,12,9,23,10,11,14,16,31,30,24,28,25,27,26,29/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4;d5s6;s5d8;d7;d3s11;;s6;d13s14;s15;;;;s7s8;;s17s18;s21s22;s9s13s23;d14;d16;s16;s21;s10s19;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-3.4656,-1.0026,0;-2.5981,-.5051,0;-3.4656,-2.0078,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-1.7306,-1.0025,0;;1.7414,1.0089,0;0,1.0089,0;-1.7306,-2.0077,0;-2.5981,-2.5155,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6205,4.2596,0;4.6176,3.2567,0;-.8705,2.5063,0;-.8653,-.5013,0;1.6176,3.2654,0;3.6176,3.2596,0;2.6176,3.2625,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.6176,3.2683,0;-.8675,1.5063,0;-.8631,-2.5052,0;-2.598,-3.5155,0;-3.8982,-.7519,0;-2.5981,-.0051,0;-3.8993,-2.2565,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.1205,4.2581,0;3.1205,4.261,0;3.622,4.7596,0;4.6161,2.7567,0;4.6191,3.7567,0;5.1176,3.2552,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.1159,-.0686,0;-.6147,-.9339,0;1.6191,3.7654,0;1.6161,2.7654,0;3.6161,2.7596,0;2.6191,3.7625,0;5.6441,-.2695,0;.3689,3.7021,0;

Duplicates DB09101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.sdf

Formula	C₂₃H₂₃ClFNO₅
MW	447.89
InChIKey	JUZYLCPPVHEVSV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	4.281
PSA	88.76
MR	117.732
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.32848
PM7_Total_Energy_ev	-5530.49649
PM7_Electronic_Energy_ev	-46373.17804
PM7_Dipole_Debye	12.03425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	428.34
PM7_COSMO_Volue_cubic_ang	511.68
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.7716677168726296
OPENEYE_Name	6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1~{S})-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)F)Cc2cc3c(cc2OC)n(cc(c3=O)C(=O)O)C(CO)C(C)C
Canonical_SMILES	OC[C@@H](n1cc(C(=O)O)c(=O)c2c1cc(OC)c(c2)Cc1cccc(c1F)Cl)C(C)C
InChI	1/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,20,4,5,13,21,22,7,8,6,15,12,9,23,10,11,14,16,31,30,24,28,25,26,27,29/E:(1,2)(29,30)/F:17,18,19,1,2,3,20,4,5,13,21,22,7,8,6,15,12,9,23,10,11,14,16,31,30,24,28,25,27,26,29/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4;d5s6;s5d8;d7;d3s11;;s6;d13s14;s15;;;;s7s8;;s17s18;s21s22;s9s13s23;d14;d16;s16;s21;s10s19;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-3.4656,-1.0026,0;-2.5981,-.5051,0;-3.4656,-2.0078,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-1.7306,-1.0025,0;;1.7414,1.0089,0;0,1.0089,0;-1.7306,-2.0077,0;-2.5981,-2.5155,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6205,4.2596,0;4.6176,3.2567,0;-.8705,2.5063,0;-.8653,-.5013,0;1.6176,3.2654,0;3.6176,3.2596,0;2.6176,3.2625,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.6176,3.2683,0;-.8675,1.5063,0;-.8631,-2.5052,0;-2.598,-3.5155,0;-3.8982,-.7519,0;-2.5981,-.0051,0;-3.8993,-2.2565,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.1205,4.2581,0;3.1205,4.261,0;3.622,4.7596,0;4.6161,2.7567,0;4.6191,3.7567,0;5.1176,3.2552,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.1159,-.0686,0;-.6147,-.9339,0;1.6191,3.7654,0;1.6161,2.7654,0;3.6161,2.7596,0;2.6191,3.7625,0;5.6441,-.2695,0;.3689,3.7021,0;
Duplicates	DB09101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09101.sdf