CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199101 (2542049)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey YPDPEHKRYOMXIP-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.901

PSA 63.33

MR 81.0808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.29866

PM7_Total_Energy_ev -3333.04772

PM7_Electronic_Energy_ev -21726.19047

PM7_Dipole_Debye 4.47928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 307.35

PM7_COSMO_Volue_cubic_ang 326.83

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.7626210570005534

OPENEYE_Name (~{E})-3-[3-(p-tolyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

SMILES c1cc(ccc1c2c3cc(ccc3no2)C=CC(=O)O)C

Canonical_SMILES OC(=O)/C=C/c1ccc2c(c1)c(on2)c1ccc(cc1)C

InChI 1/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+

AuxInfo 1/1/N:17,4,5,3,14,1,2,6,15,7,11,10,9,8,12,16,13,18,19,21,20/E:(2,3)(6,7)(19,20)/F:17,4,5,3,14,1,2,6,15,7,11,10,9,8,12,16,13,18,21,19,20/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6s8;d8s9;s10;w14;s15;s11;d12;d16;s13s18;s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s17;s17;s21;/rC:2.3313,-2.0048,0;3.9814,-1.4689,0;0,1.0058,0;2.6418,-2.9609,0;4.292,-2.4249,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;3.6237,-3.1758,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;3.9326,-4.1269,0;2.6939,1.3169,0;-2.5959,-1.5038,0;3.2858,.5021,0;-1.7277,-3.0025,0;1.8424,-1.9001,0;4.3155,-1.0969,0;-.4337,1.2545,0;2.3061,-3.3314,0;4.7813,-2.5275,0;.868,2.0138,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.4571,-4.2813,0;4.4082,-3.9724,0;4.0871,-4.6024,0;-2.1604,-3.2531,0;

Duplicates CHEMBL5199101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	YPDPEHKRYOMXIP-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.901
PSA	63.33
MR	81.0808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.29866
PM7_Total_Energy_ev	-3333.04772
PM7_Electronic_Energy_ev	-21726.19047
PM7_Dipole_Debye	4.47928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	307.35
PM7_COSMO_Volue_cubic_ang	326.83
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.7626210570005534
OPENEYE_Name	(~{E})-3-[3-(p-tolyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C/c1ccc2c(c1)c(on2)c1ccc(cc1)C
InChI	1/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+
AuxInfo	1/1/N:17,4,5,3,14,1,2,6,15,7,11,10,9,8,12,16,13,18,19,21,20/E:(2,3)(6,7)(19,20)/F:17,4,5,3,14,1,2,6,15,7,11,10,9,8,12,16,13,18,21,19,20/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6s8;d8s9;s10;w14;s15;s11;d12;d16;s13s18;s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s17;s17;s21;/rC:2.3313,-2.0048,0;3.9814,-1.4689,0;0,1.0058,0;2.6418,-2.9609,0;4.292,-2.4249,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;3.6237,-3.1758,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;3.9326,-4.1269,0;2.6939,1.3169,0;-2.5959,-1.5038,0;3.2858,.5021,0;-1.7277,-3.0025,0;1.8424,-1.9001,0;4.3155,-1.0969,0;-.4337,1.2545,0;2.3061,-3.3314,0;4.7813,-2.5275,0;.868,2.0138,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.4571,-4.2813,0;4.4082,-3.9724,0;4.0871,-4.6024,0;-2.1604,-3.2531,0;
Duplicates	CHEMBL5199101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199101.sdf