CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191423_p7 (2533747)

Formula C₁₃H₁₉N₂O₃

MW 251.3

InChIKey CQHHUPIRHGIDDU-OFHGASQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.4911

PSA 65.99

MR 72.9056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.5294

PM7_Total_Energy_ev -3104.71834

PM7_Electronic_Energy_ev -20000.46469

PM7_Dipole_Debye 10.71321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -4.262

PM7_COSMO_Area_square_ang 291.34

PM7_COSMO_Volue_cubic_ang 307.78

PM7_Electron_Affinity_ev 4.262

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 8.663718347720733

OPENEYE_Name 2-morpholin-4-ium-4-ylethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCC[NH+]2CCOCC2)N

Canonical_SMILES O=C(c1ccc(cc1)N)OCC[NH+]1CCOCC1

InChI 1/C13H18N2O3/c14-12-3-1-11(2-4-12)13(16)18-10-7-15-5-8-17-9-6-15/h1-4H,5-10,14H2/p+1/fC13H19N2O3/h15H/q+1

InChI_3D 1S/C13H18N2O3/c14-12-3-1-11(2-4-12)13(16)18-10-7-15-5-8-17-9-6-15/h1-4H,5-10,14H2/p+1

AuxInfo 1/1/N:1,2,3,4,8,9,12,10,11,13,5,6,7,15,14,16,17,18/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s6;d7;s10s11;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.835,-6.2744,0;4.6031,-2.2604,0;.8675,1.5129,0;3.2752,-3.3725,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;7.3275,-6.1881,0;6.6635,-6.7441,0;.5465,-.8808,0;

Duplicates CHEMBL5191423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.sdf

Formula	C₁₃H₁₉N₂O₃
MW	251.3
InChIKey	CQHHUPIRHGIDDU-OFHGASQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.4911
PSA	65.99
MR	72.9056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.5294
PM7_Total_Energy_ev	-3104.71834
PM7_Electronic_Energy_ev	-20000.46469
PM7_Dipole_Debye	10.71321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-4.262
PM7_COSMO_Area_square_ang	291.34
PM7_COSMO_Volue_cubic_ang	307.78
PM7_Electron_Affinity_ev	4.262
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	8.663718347720733
OPENEYE_Name	2-morpholin-4-ium-4-ylethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCC[NH+]2CCOCC2)N
Canonical_SMILES	O=C(c1ccc(cc1)N)OCC[NH+]1CCOCC1
InChI	1/C13H18N2O3/c14-12-3-1-11(2-4-12)13(16)18-10-7-15-5-8-17-9-6-15/h1-4H,5-10,14H2/p+1/fC13H19N2O3/h15H/q+1
InChI_3D	1S/C13H18N2O3/c14-12-3-1-11(2-4-12)13(16)18-10-7-15-5-8-17-9-6-15/h1-4H,5-10,14H2/p+1
AuxInfo	1/1/N:1,2,3,4,8,9,12,10,11,13,5,6,7,15,14,16,17,18/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s6;d7;s10s11;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;6.835,-6.2744,0;4.6031,-2.2604,0;.8675,1.5129,0;3.2752,-3.3725,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;7.3275,-6.1881,0;6.6635,-6.7441,0;.5465,-.8808,0;
Duplicates	CHEMBL5191423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p7.sdf