CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11800 (9515)

Formula C₂₂H₁₉ClN₄O₅

MW 454.87

InChIKey SPMVMDHWKHCIDT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.7841

PSA 107.74

MR 120.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.60984

PM7_Total_Energy_ev -5443.33263

PM7_Electronic_Energy_ev -42863.43019

PM7_Dipole_Debye 5.16767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 448.94

PM7_COSMO_Volue_cubic_ang 496.94

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.327771948051948

OPENEYE_Name 1-[2-chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-3-(5-methylisoxazol-3-yl)urea

SMILES c1cc(cc(c1NC(=O)Nc2cc(on2)C)Cl)Oc3ccnc4c3cc(c(c4)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(c(c1)Cl)NC(=O)Nc1noc(c1)C

InChI 1/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)/f/h25-26H

InChI_3D 1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)

AuxInfo 1/1/N:20,21,22,2,1,3,8,7,6,4,5,17,12,9,16,11,10,13,14,15,18,19,32,23,25,26,24,27,30,31,29,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;s5s9;s1;s2d6;s3d9;d4;d5s14;s6d11;d7;s7;;s17;;;s8d10;d18;s11s19;s18s19;d19;s17s24;s12s13;s14s21;s15s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:4.9659,-3.8973,0;4.1048,-3.3887,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.983,-1.8923,0;7.6061,-5.5063,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.8399,-3.4009,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;5.8529,-2.3958,0;7.907,-6.4599,0;8.4229,-4.9267,0;7.5719,-3.4181,0;7.3099,-7.262,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;9.228,-5.5225,0;6.7009,-3.9095,0;8.4329,-3.9268,0;7.5819,-2.4182,0;8.9073,-6.4745,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.7224,-1.9019,0;4.9616,-4.3973,0;3.6701,-3.6357,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.985,-1.3923,0;7.1322,-5.3471,0;3.9191,1.2491,0;6.9088,-6.9635,0;7.7109,-7.5606,0;7.0113,-7.6631,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.6959,-4.4095,0;8.8684,-3.6811,0;

Duplicates DB11800

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.sdf

Formula	C₂₂H₁₉ClN₄O₅
MW	454.87
InChIKey	SPMVMDHWKHCIDT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.7841
PSA	107.74
MR	120.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.60984
PM7_Total_Energy_ev	-5443.33263
PM7_Electronic_Energy_ev	-42863.43019
PM7_Dipole_Debye	5.16767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	448.94
PM7_COSMO_Volue_cubic_ang	496.94
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.327771948051948
OPENEYE_Name	1-[2-chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-3-(5-methylisoxazol-3-yl)urea
SMILES	c1cc(cc(c1NC(=O)Nc2cc(on2)C)Cl)Oc3ccnc4c3cc(c(c4)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(c(c1)Cl)NC(=O)Nc1noc(c1)C
InChI	1/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)/f/h25-26H
InChI_3D	1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
AuxInfo	1/1/N:20,21,22,2,1,3,8,7,6,4,5,17,12,9,16,11,10,13,14,15,18,19,32,23,25,26,24,27,30,31,29,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;s5s9;s1;s2d6;s3d9;d4;d5s14;s6d11;d7;s7;;s17;;;s8d10;d18;s11s19;s18s19;d19;s17s24;s12s13;s14s21;s15s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:4.9659,-3.8973,0;4.1048,-3.3887,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.983,-1.8923,0;7.6061,-5.5063,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.8399,-3.4009,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;5.8529,-2.3958,0;7.907,-6.4599,0;8.4229,-4.9267,0;7.5719,-3.4181,0;7.3099,-7.262,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;9.228,-5.5225,0;6.7009,-3.9095,0;8.4329,-3.9268,0;7.5819,-2.4182,0;8.9073,-6.4745,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.7224,-1.9019,0;4.9616,-4.3973,0;3.6701,-3.6357,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.985,-1.3923,0;7.1322,-5.3471,0;3.9191,1.2491,0;6.9088,-6.9635,0;7.7109,-7.5606,0;7.0113,-7.6631,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.6959,-4.4095,0;8.8684,-3.6811,0;
Duplicates	DB11800
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11800.sdf