CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5008_s0 (2111)

Formula C₁₈H₁₆ClNO₅

MW 361.78

InChIKey PQKBPHSEKWERTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.6039

PSA 70.79

MR 92.54

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.38916

PM7_Total_Energy_ev -4354.37737

PM7_Electronic_Energy_ev -30493.32583

PM7_Dipole_Debye 3.14085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 400.43

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.1436451719180543

OPENEYE_Name ethyl (2~{R})-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

SMILES c1cc(cc2c1nc(o2)Oc3ccc(cc3)OC(C(=O)OCC)C)Cl

Canonical_SMILES CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C

InChI 1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

InChI_3D 1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:15,16,17,6,4,5,2,3,1,7,18,12,11,10,8,9,14,13,25,19,20,24,23,22,21/E:(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;;;;;s15;s14s16;s8d13;d14;s9s13;s10s13;s11s18;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;6.2883,2.2361,0;4.7857,3.1035,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.7857,1.3684,0;5.7908,3.1095,0;0,1.0058,0;3.2858,.5023,0;7.2907,4.9756,0;8.1566,7.4757,0;8.2908,3.9757,0;8.1567,6.4757,0;7.2908,3.9756,0;2.6938,-.3125,0;6.4247,5.4756,0;2.6938,1.3169,0;4.2858,.5024,0;6.2908,3.9756,0;8.1567,5.4757,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;6.7883,2.2347,0;4.5344,3.5358,0;-.4327,-.2506,0;.868,2.0138,0;8.6566,7.4757,0;7.6566,7.4757,0;8.1566,7.9757,0;8.2908,3.4757,0;8.2908,4.4757,0;8.7908,3.9757,0;7.6567,6.4757,0;8.6567,6.4757,0;7.2908,3.4756,0;

Duplicates ChEBI5008_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.sdf

Formula	C₁₈H₁₆ClNO₅
MW	361.78
InChIKey	PQKBPHSEKWERTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.6039
PSA	70.79
MR	92.54
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.38916
PM7_Total_Energy_ev	-4354.37737
PM7_Electronic_Energy_ev	-30493.32583
PM7_Dipole_Debye	3.14085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	400.43
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.1436451719180543
OPENEYE_Name	ethyl (2~{R})-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILES	c1cc(cc2c1nc(o2)Oc3ccc(cc3)OC(C(=O)OCC)C)Cl
Canonical_SMILES	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
InChI	1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
InChI_3D	1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:15,16,17,6,4,5,2,3,1,7,18,12,11,10,8,9,14,13,25,19,20,24,23,22,21/E:(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;;;;;s15;s14s16;s8d13;d14;s9s13;s10s13;s11s18;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;6.2883,2.2361,0;4.7857,3.1035,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.7857,1.3684,0;5.7908,3.1095,0;0,1.0058,0;3.2858,.5023,0;7.2907,4.9756,0;8.1566,7.4757,0;8.2908,3.9757,0;8.1567,6.4757,0;7.2908,3.9756,0;2.6938,-.3125,0;6.4247,5.4756,0;2.6938,1.3169,0;4.2858,.5024,0;6.2908,3.9756,0;8.1567,5.4757,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;6.7883,2.2347,0;4.5344,3.5358,0;-.4327,-.2506,0;.868,2.0138,0;8.6566,7.4757,0;7.6566,7.4757,0;8.1566,7.9757,0;8.2908,3.4757,0;8.2908,4.4757,0;8.7908,3.9757,0;7.6567,6.4757,0;8.6567,6.4757,0;7.2908,3.4756,0;
Duplicates	ChEBI5008_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5008_s0.sdf