CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09078 (8726)

Formula C₂₁H₁₉ClN₄O₄

MW 426.86

InChIKey WOSKHXYHFSIKNG-OLRSVKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 5.2361

PSA 115.57

MR 112.859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.08678

PM7_Total_Energy_ev -5027.27757

PM7_Electronic_Energy_ev -39408.34712

PM7_Dipole_Debye 4.47557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 427.34

PM7_COSMO_Volue_cubic_ang 472.84

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.5086390704667276

OPENEYE_Name 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide

SMILES c1cc(cc(c1NC(=O)NC2CC2)Cl)Oc3ccnc4c3cc(c(c4)OC)C(=O)N

Canonical_SMILES COc1cc2nccc(c2cc1C(=O)N)Oc1ccc(c(c1)Cl)NC(=O)NC1CC1

InChI 1/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)/f/h25-26H,23H2

InChI_3D 1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)

AuxInfo 1/1/N:21,18,19,2,1,3,7,6,4,5,20,12,8,9,15,11,10,13,14,16,17,30,23,22,25,24,26,27,29,28/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d4;s5s8;s1;s2d6;s3d8;d5s9;s6d11;s9;;;s18;s18s19;;s7d10;s16;s11s17;s17s20;d16;d17;s12s13;s14s21;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s25;/rC:5.844,-2.3959,0;4.9785,-1.8948,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;5.8398,-3.4011,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;4.9702,-3.9052,0;-.8653,-.5013,0;6.7041,-4.9021,0;8.5547,-6.579,0;7.9113,-7.3445,0;7.5683,-6.4031,0;-.8705,2.5063,0;2.6125,1.5125,0;-1.732,-.0025,0;6.7052,-3.9021,0;7.5695,-5.4031,0;-.8638,-1.5013,0;5.8375,-5.4011,0;2.5983,-1.5053,0;-.8675,1.5063,0;4.9661,-4.9052,0;6.2776,-2.147,0;4.9806,-1.3948,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.67,-3.6408,0;3.9191,1.2491,0;8.9874,-6.8295,0;8.7264,-6.1094,0;7.4782,-7.5944,0;8.2325,-7.7276,0;7.0759,-6.4897,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.7328,.4975,0;-2.1647,-.2532,0;7.1385,-3.6526,0;8.0028,-5.1536,0;

Duplicates DB09078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.sdf

Formula	C₂₁H₁₉ClN₄O₄
MW	426.86
InChIKey	WOSKHXYHFSIKNG-OLRSVKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	5.2361
PSA	115.57
MR	112.859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.08678
PM7_Total_Energy_ev	-5027.27757
PM7_Electronic_Energy_ev	-39408.34712
PM7_Dipole_Debye	4.47557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	427.34
PM7_COSMO_Volue_cubic_ang	472.84
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.5086390704667276
OPENEYE_Name	4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide
SMILES	c1cc(cc(c1NC(=O)NC2CC2)Cl)Oc3ccnc4c3cc(c(c4)OC)C(=O)N
Canonical_SMILES	COc1cc2nccc(c2cc1C(=O)N)Oc1ccc(c(c1)Cl)NC(=O)NC1CC1
InChI	1/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)/f/h25-26H,23H2
InChI_3D	1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
AuxInfo	1/1/N:21,18,19,2,1,3,7,6,4,5,20,12,8,9,15,11,10,13,14,16,17,30,23,22,25,24,26,27,29,28/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d4;s5s8;s1;s2d6;s3d8;d5s9;s6d11;s9;;;s18;s18s19;;s7d10;s16;s11s17;s17s20;d16;d17;s12s13;s14s21;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s25;/rC:5.844,-2.3959,0;4.9785,-1.8948,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;5.8398,-3.4011,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;4.9702,-3.9052,0;-.8653,-.5013,0;6.7041,-4.9021,0;8.5547,-6.579,0;7.9113,-7.3445,0;7.5683,-6.4031,0;-.8705,2.5063,0;2.6125,1.5125,0;-1.732,-.0025,0;6.7052,-3.9021,0;7.5695,-5.4031,0;-.8638,-1.5013,0;5.8375,-5.4011,0;2.5983,-1.5053,0;-.8675,1.5063,0;4.9661,-4.9052,0;6.2776,-2.147,0;4.9806,-1.3948,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.67,-3.6408,0;3.9191,1.2491,0;8.9874,-6.8295,0;8.7264,-6.1094,0;7.4782,-7.5944,0;8.2325,-7.7276,0;7.0759,-6.4897,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.7328,.4975,0;-2.1647,-.2532,0;7.1385,-3.6526,0;8.0028,-5.1536,0;
Duplicates	DB09078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09078.sdf