CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185701 (2527497)

Formula C₂₀H₁₇NO₆

MW 367.36

InChIKey JHUFVDUKOLQQCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.6722

PSA 87.74

MR 98.9335

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.4261

PM7_Total_Energy_ev -4642.20894

PM7_Electronic_Energy_ev -33554.98331

PM7_Dipole_Debye 7.92458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 420.91

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.1929510366530915

OPENEYE_Name methyl 2-[7-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

SMILES c1cc(c2c(c1)n(c(=O)o2)CC(=O)OC)C(=O)C=Cc3ccc(cc3)OC

Canonical_SMILES COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(cc1)OC

InChI 1/C20H17NO6/c1-25-14-9-6-13(7-10-14)8-11-17(22)15-4-3-5-16-19(15)27-20(24)21(16)12-18(23)26-2/h3-11H,12H2,1-2H3

InChI_3D 1S/C20H17NO6/c1-25-14-9-6-13(7-10-14)8-11-17(22)15-4-3-5-16-19(15)27-20(24)21(16)12-18(23)26-2/h3-11H,12H2,1-2H3/b11-8+

AuxInfo 1/0/N:18,19,1,2,5,3,4,14,6,7,15,20,8,12,9,10,16,17,11,13,21,23,24,22,26,27,25/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8;w14;s9s15;;;;s17;s10s13s20;d13;d16;d17;s11s13;s12s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;0,1.0058,0;2.5971,5.5138,0;3.4646,4.0113,0;.868,-.4978,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;5.2071,7.019,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2071,6.019,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;3.4639,3.5113,0;.8677,-.9978,0;3.4662,6.5164,0;4.7675,4.2626,0;1.301,4.2638,0;2.167,2.7638,0;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates CHEMBL5185701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.sdf

Formula	C₂₀H₁₇NO₆
MW	367.36
InChIKey	JHUFVDUKOLQQCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.6722
PSA	87.74
MR	98.9335
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.4261
PM7_Total_Energy_ev	-4642.20894
PM7_Electronic_Energy_ev	-33554.98331
PM7_Dipole_Debye	7.92458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	420.91
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.1929510366530915
OPENEYE_Name	methyl 2-[7-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILES	c1cc(c2c(c1)n(c(=O)o2)CC(=O)OC)C(=O)C=Cc3ccc(cc3)OC
Canonical_SMILES	COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(cc1)OC
InChI	1/C20H17NO6/c1-25-14-9-6-13(7-10-14)8-11-17(22)15-4-3-5-16-19(15)27-20(24)21(16)12-18(23)26-2/h3-11H,12H2,1-2H3
InChI_3D	1S/C20H17NO6/c1-25-14-9-6-13(7-10-14)8-11-17(22)15-4-3-5-16-19(15)27-20(24)21(16)12-18(23)26-2/h3-11H,12H2,1-2H3/b11-8+
AuxInfo	1/0/N:18,19,1,2,5,3,4,14,6,7,15,20,8,12,9,10,16,17,11,13,21,23,24,22,26,27,25/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8;w14;s9s15;;;;s17;s10s13s20;d13;d16;d17;s11s13;s12s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;0,1.0058,0;2.5971,5.5138,0;3.4646,4.0113,0;.868,-.4978,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;5.2071,7.019,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2071,6.019,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;3.4639,3.5113,0;.8677,-.9978,0;3.4662,6.5164,0;4.7675,4.2626,0;1.301,4.2638,0;2.167,2.7638,0;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	CHEMBL5185701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185701.sdf