CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191423_p0 (2533746)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey CQHHUPIRHGIDDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.2769

PSA 64.79

MR 71.9429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.74038

PM7_Total_Energy_ev -3097.69512

PM7_Electronic_Energy_ev -19660.33669

PM7_Dipole_Debye 5.2743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 288.93

PM7_COSMO_Volue_cubic_ang 303.23

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.3617336426914153

OPENEYE_Name 2-morpholinoethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN2CCOCC2)N

Canonical_SMILES O=C(c1ccc(cc1)N)OCCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:.866,-5.495,0;2.601,-5.495,0;.866,-6.5002,0;2.601,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.7335,-8.0079,0;2.5996,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;.4334,-5.2444,0;3.0337,-5.2444,0;.4323,-6.7489,0;3.0348,-6.7489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3005,-8.2579,0;2.1665,-8.2579,0;

Duplicates CHEMBL5191423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	CQHHUPIRHGIDDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.2769
PSA	64.79
MR	71.9429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.74038
PM7_Total_Energy_ev	-3097.69512
PM7_Electronic_Energy_ev	-19660.33669
PM7_Dipole_Debye	5.2743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	288.93
PM7_COSMO_Volue_cubic_ang	303.23
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.3617336426914153
OPENEYE_Name	2-morpholinoethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2CCOCC2)N
Canonical_SMILES	O=C(c1ccc(cc1)N)OCCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:.866,-5.495,0;2.601,-5.495,0;.866,-6.5002,0;2.601,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.7335,-8.0079,0;2.5996,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;.4334,-5.2444,0;3.0337,-5.2444,0;.4323,-6.7489,0;3.0348,-6.7489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3005,-8.2579,0;2.1665,-8.2579,0;
Duplicates	CHEMBL5191423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191423_p0.sdf