CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06964 (6303)

Formula C₁₉H₁₇ClN₂O₅

MW 388.81

InChIKey JXPCDMPJCKNLBY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2224

PSA 104.82

MR 100.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.74085

PM7_Total_Energy_ev -4676.87099

PM7_Electronic_Energy_ev -35813.66273

PM7_Dipole_Debye 5.80946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 377.91

PM7_COSMO_Volue_cubic_ang 434.85

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 3.0738521422118983

OPENEYE_Name 5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-(4-methoxyphenyl)isoxazole-3-carboxamide

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O

InChI 1/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,13,11,12,9,15,14,16,27,21,20,24,25,22,26,23/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;d15;s16s19;d16;s14s20;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.0054,.5886,0;-2.4173,2.551,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-1.4674,2.2382,0;-3.165,1.8792,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.3986,1.1197,0;-2.3976,-4.7616,0;2.9908,.2067,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.7236,2.9066,0;-4.1148,2.192,0;-2.8031,-3.8476,0;-3.7067,.2262,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.9005,.0997,0;-2.52,3.0403,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.5343,.4106,0;3.4473,.0027,0;2.8764,-1.1113,0;-.2482,2.7516,0;-4.2168,2.6814,0;

Duplicates DB06964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.sdf

Formula	C₁₉H₁₇ClN₂O₅
MW	388.81
InChIKey	JXPCDMPJCKNLBY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2224
PSA	104.82
MR	100.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.74085
PM7_Total_Energy_ev	-4676.87099
PM7_Electronic_Energy_ev	-35813.66273
PM7_Dipole_Debye	5.80946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	377.91
PM7_COSMO_Volue_cubic_ang	434.85
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	3.0738521422118983
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-(4-methoxyphenyl)isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
InChI	1/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,13,11,12,9,15,14,16,27,21,20,24,25,22,26,23/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;d15;s16s19;d16;s14s20;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.0054,.5886,0;-2.4173,2.551,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-1.4674,2.2382,0;-3.165,1.8792,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.3986,1.1197,0;-2.3976,-4.7616,0;2.9908,.2067,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.7236,2.9066,0;-4.1148,2.192,0;-2.8031,-3.8476,0;-3.7067,.2262,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.9005,.0997,0;-2.52,3.0403,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.5343,.4106,0;3.4473,.0027,0;2.8764,-1.1113,0;-.2482,2.7516,0;-4.2168,2.6814,0;
Duplicates	DB06964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06964.sdf