CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190898_s0_p0 (2533160)

Formula C₁₅H₂₂N₂O₃

MW 278.35

InChIKey UZTUVSVVRMSYQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

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 1.18

logP 2.0539

PSA 64.79

MR 81.5569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.94769

PM7_Total_Energy_ev -3397.6997

PM7_Electronic_Energy_ev -23935.8835

PM7_Dipole_Debye 5.16037

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 317.1

PM7_COSMO_Volue_cubic_ang 348.97

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.342608811904208

OPENEYE_Name 2-[(3~{R},5~{S})-3,5-dimethylmorpholin-4-yl]ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN2C(COCC2C)C)N

Canonical_SMILES C[C@@H]1COC[C@@H](N1CCOC(=O)c1ccc(cc1)N)C

InChI 1/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3

InChI_3D 1S/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/t11-,12+

AuxInfo 1/0/N:12,13,1,2,3,4,14,15,8,9,10,11,5,6,7,17,16,18,19,20/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s14;s10s11s14;s6;d7;s8s9;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;/rC:.866,-6.245,0;2.601,-6.245,0;.866,-7.2502,0;2.601,-7.2502,0;1.7335,-5.7475,0;1.7335,-7.7579,0;1.7335,-4.7475,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;-.3402,-.9404,0;3.4587,.3022,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;1.7335,-8.7579,0;2.5996,-4.2475,0;.8675,1.5129,0;.8675,-4.2475,0;.4334,-5.9944,0;3.0337,-5.9944,0;.4323,-7.4989,0;3.0348,-7.4989,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;.13,-1.1105,0;-.5103,-1.4105,0;-.8104,-.7703,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.3675,-2.2475,0;1.3675,-2.2475,0;1.3675,-3.2475,0;.3675,-3.2475,0;1.3005,-9.0079,0;2.1665,-9.0079,0;

Duplicates CHEMBL5190898_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.sdf

Formula	C₁₅H₂₂N₂O₃
MW	278.35
InChIKey	UZTUVSVVRMSYQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
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	1.18
logP	2.0539
PSA	64.79
MR	81.5569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.94769
PM7_Total_Energy_ev	-3397.6997
PM7_Electronic_Energy_ev	-23935.8835
PM7_Dipole_Debye	5.16037
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	317.1
PM7_COSMO_Volue_cubic_ang	348.97
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.342608811904208
OPENEYE_Name	2-[(3~{R},5~{S})-3,5-dimethylmorpholin-4-yl]ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2C(COCC2C)C)N
Canonical_SMILES	C[C@@H]1COC[C@@H](N1CCOC(=O)c1ccc(cc1)N)C
InChI	1/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3
InChI_3D	1S/C15H22N2O3/c1-11-9-19-10-12(2)17(11)7-8-20-15(18)13-3-5-14(16)6-4-13/h3-6,11-12H,7-10,16H2,1-2H3/t11-,12+
AuxInfo	1/0/N:12,13,1,2,3,4,14,15,8,9,10,11,5,6,7,17,16,18,19,20/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s14;s10s11s14;s6;d7;s8s9;s7s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;/rC:.866,-6.245,0;2.601,-6.245,0;.866,-7.2502,0;2.601,-7.2502,0;1.7335,-5.7475,0;1.7335,-7.7579,0;1.7335,-4.7475,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;-.3402,-.9404,0;3.4587,.3022,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;1.7335,-8.7579,0;2.5996,-4.2475,0;.8675,1.5129,0;.8675,-4.2475,0;.4334,-5.9944,0;3.0337,-5.9944,0;.4323,-7.4989,0;3.0348,-7.4989,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;.13,-1.1105,0;-.5103,-1.4105,0;-.8104,-.7703,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.3675,-2.2475,0;1.3675,-2.2475,0;1.3675,-3.2475,0;.3675,-3.2475,0;1.3005,-9.0079,0;2.1665,-9.0079,0;
Duplicates	CHEMBL5190898_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190898_s0_p0.sdf