CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190810 (2533069)

Formula C₁₈H₁₅ClN₂O₅

MW 374.78

InChIKey SYPHMYLWORTECS-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

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 2.67

logP 3.9998

PSA 104.67

MR 95.6095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.03831

PM7_Total_Energy_ev -4527.30037

PM7_Electronic_Energy_ev -34090.64647

PM7_Dipole_Debye 2.08276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 349.97

PM7_COSMO_Volue_cubic_ang 417.26

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.3775982658959536

OPENEYE_Name 2-[4-[4-(3-chlorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-3-hydroxy-phenoxy]acetic acid

SMILES c1cc(cc(c1)Cl)Oc2c(n[nH]c2C)c3ccc(cc3O)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(c(c1)O)c1n[nH]c(c1Oc1cccc(c1)Cl)C

InChI 1/C18H15ClN2O5/c1-10-18(26-13-4-2-3-11(19)7-13)17(21-20-10)14-6-5-12(8-15(14)22)25-9-16(23)24/h2-8,22H,9H2,1H3,(H,20,21)(H,23,24)/f/h20,23H

InChI_3D 1S/C18H15ClN2O5/c1-10-18(26-13-4-2-3-11(19)7-13)17(21-20-10)14-6-5-12(8-15(14)22)25-9-16(23)24/h2-8,22H,9H2,1H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:17,1,5,3,4,2,7,6,18,15,13,9,10,8,11,16,14,12,26,20,19,22,21,23,25,24/E:(23,24)/F:17,1,5,3,4,2,7,6,18,15,13,9,10,8,11,16,14,12,26,20,19,22,23,21,25,24/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7;s6d8;;d5s7;s8s12;d12;;s15;s16;d14;s15s19;d16;s11;s16;s10s12;s9s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s20;s22;s23;/rC:1.5246,-3.4275,0;-2.0024,.5853,0;1.1151,-2.5152,0;-2.9537,.8939,0;.9339,-4.2408,0;-2.423,2.5459,0;-.4699,-3.2212,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;-.0664,-4.1418,0;-.3065,.9518,0;1.0015,0,0;-4.5455,4.1295,0;1.5883,-.8097,0;-4.3328,3.1523,0;.5008,1.5426,0;1.3133,.9518,0;-5.498,4.4339,0;-.7233,2.9158,0;-3.8055,4.8022,0;-.5888,-.8082,0;-4.1202,2.1752,0;-.654,-4.9509,0;2.022,-3.479,0;-1.8975,.0964,0;1.4089,-2.1106,0;-3.3241,.5581,0;1.1387,-4.6969,0;-2.53,3.0343,0;-.967,-3.1675,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-.2472,2.7629,0;-3.9119,5.2907,0;

Duplicates CHEMBL5190810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.sdf

Formula	C₁₈H₁₅ClN₂O₅
MW	374.78
InChIKey	SYPHMYLWORTECS-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
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	2.67
logP	3.9998
PSA	104.67
MR	95.6095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.03831
PM7_Total_Energy_ev	-4527.30037
PM7_Electronic_Energy_ev	-34090.64647
PM7_Dipole_Debye	2.08276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	349.97
PM7_COSMO_Volue_cubic_ang	417.26
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.3775982658959536
OPENEYE_Name	2-[4-[4-(3-chlorophenoxy)-5-methyl-1~{H}-pyrazol-3-yl]-3-hydroxy-phenoxy]acetic acid
SMILES	c1cc(cc(c1)Cl)Oc2c(n[nH]c2C)c3ccc(cc3O)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(c(c1)O)c1n[nH]c(c1Oc1cccc(c1)Cl)C
InChI	1/C18H15ClN2O5/c1-10-18(26-13-4-2-3-11(19)7-13)17(21-20-10)14-6-5-12(8-15(14)22)25-9-16(23)24/h2-8,22H,9H2,1H3,(H,20,21)(H,23,24)/f/h20,23H
InChI_3D	1S/C18H15ClN2O5/c1-10-18(26-13-4-2-3-11(19)7-13)17(21-20-10)14-6-5-12(8-15(14)22)25-9-16(23)24/h2-8,22H,9H2,1H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:17,1,5,3,4,2,7,6,18,15,13,9,10,8,11,16,14,12,26,20,19,22,21,23,25,24/E:(23,24)/F:17,1,5,3,4,2,7,6,18,15,13,9,10,8,11,16,14,12,26,20,19,22,23,21,25,24/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7;s6d8;;d5s7;s8s12;d12;;s15;s16;d14;s15s19;d16;s11;s16;s10s12;s9s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s20;s22;s23;/rC:1.5246,-3.4275,0;-2.0024,.5853,0;1.1151,-2.5152,0;-2.9537,.8939,0;.9339,-4.2408,0;-2.423,2.5459,0;-.4699,-3.2212,0;-1.2577,1.2604,0;-3.1677,1.8708,0;.1208,-2.4079,0;-1.4642,2.2441,0;;-.0664,-4.1418,0;-.3065,.9518,0;1.0015,0,0;-4.5455,4.1295,0;1.5883,-.8097,0;-4.3328,3.1523,0;.5008,1.5426,0;1.3133,.9518,0;-5.498,4.4339,0;-.7233,2.9158,0;-3.8055,4.8022,0;-.5888,-.8082,0;-4.1202,2.1752,0;-.654,-4.9509,0;2.022,-3.479,0;-1.8975,.0964,0;1.4089,-2.1106,0;-3.3241,.5581,0;1.1387,-4.6969,0;-2.53,3.0343,0;-.967,-3.1675,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.8214,3.046,0;-3.8443,3.2586,0;1.789,1.1056,0;-.2472,2.7629,0;-3.9119,5.2907,0;
Duplicates	CHEMBL5190810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190810.sdf