CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193088 (2535551)

Formula C₁₉H₁₅NO₆

MW 353.33

InChIKey ANRLXIAKBYHTSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.3692

PSA 98.74

MR 94.4645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.23911

PM7_Total_Energy_ev -4492.68141

PM7_Electronic_Energy_ev -31720.98537

PM7_Dipole_Debye 7.51341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 365.24

PM7_COSMO_Volue_cubic_ang 400.32

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.389468685078822

OPENEYE_Name methyl 2-[7-[(~{E})-3-(3-hydroxyphenyl)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=Cc3cccc(c3)O

Canonical_SMILES COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1cccc(c1)O

InChI 1/C19H15NO6/c1-25-17(23)11-20-15-7-3-6-14(18(15)26-19(20)24)16(22)9-8-12-4-2-5-13(21)10-12/h2-10,21H,11H2,1H3

InChI_3D 1S/C19H15NO6/c1-25-17(23)11-20-15-7-3-6-14(18(15)26-19(20)24)16(22)9-8-12-4-2-5-13(21)10-12/h2-10,21H,11H2,1H3/b9-8+

AuxInfo 1/0/N:18,2,1,4,6,3,5,14,15,7,19,8,12,9,10,16,17,11,13,20,25,22,23,21,26,24/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;;s8;w14;s9s15;;;s17;s10s13s19;d13;d16;d17;s11s13;s12;s17s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s18;s19;s19;s25;/rC:;3.4654,6.0176,0;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;4.3366,5.5163,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;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;5.2108,4.0124,0;4.2899,-2.4226,0;-.4327,-.2506,0;3.4639,6.5176,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;4.7685,5.7682,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;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;5.6434,4.263,0;

Duplicates CHEMBL5193088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.sdf

Formula	C₁₉H₁₅NO₆
MW	353.33
InChIKey	ANRLXIAKBYHTSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.3692
PSA	98.74
MR	94.4645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.23911
PM7_Total_Energy_ev	-4492.68141
PM7_Electronic_Energy_ev	-31720.98537
PM7_Dipole_Debye	7.51341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	365.24
PM7_COSMO_Volue_cubic_ang	400.32
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.389468685078822
OPENEYE_Name	methyl 2-[7-[(~{E})-3-(3-hydroxyphenyl)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=Cc3cccc(c3)O
Canonical_SMILES	COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1cccc(c1)O
InChI	1/C19H15NO6/c1-25-17(23)11-20-15-7-3-6-14(18(15)26-19(20)24)16(22)9-8-12-4-2-5-13(21)10-12/h2-10,21H,11H2,1H3
InChI_3D	1S/C19H15NO6/c1-25-17(23)11-20-15-7-3-6-14(18(15)26-19(20)24)16(22)9-8-12-4-2-5-13(21)10-12/h2-10,21H,11H2,1H3/b9-8+
AuxInfo	1/0/N:18,2,1,4,6,3,5,14,15,7,19,8,12,9,10,16,17,11,13,20,25,22,23,21,26,24/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;;s8;w14;s9s15;;;s17;s10s13s19;d13;d16;d17;s11s13;s12;s17s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s18;s19;s19;s25;/rC:;3.4654,6.0176,0;0,1.0058,0;2.6015,5.5138,0;.868,-.4978,0;4.3366,5.5163,0;3.4713,4.0125,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.344,4.5112,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;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;5.2108,4.0124,0;4.2899,-2.4226,0;-.4327,-.2506,0;3.4639,6.5176,0;-.4337,1.2545,0;2.1681,5.7632,0;.8677,-.9978,0;4.7685,5.7682,0;3.4706,3.5125,0;1.301,4.2638,0;2.167,2.7638,0;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;5.6434,4.263,0;
Duplicates	CHEMBL5193088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193088.sdf