CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198981_s0_p0 (2541934)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey PHZJHNIBSKHDAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 0.64

logP 1.6654

PSA 64.79

MR 76.7499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.8882

PM7_Total_Energy_ev -3247.641

PM7_Electronic_Energy_ev -21630.3957

PM7_Dipole_Debye 5.25133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 305.06

PM7_COSMO_Volue_cubic_ang 325.83

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.3593424852139626

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

SMILES c1cc(ccc1C(=O)OCCN2CCOCC2C)N

Canonical_SMILES Nc1ccc(cc1)C(=O)OCCN1CCOC[C@H]1C

InChI 1/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3

InChI_3D 1S/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:12,1,2,3,4,8,13,9,14,10,11,5,6,7,16,15,17,18,19/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;;s13;s8s11s13;s6;d7;s9s10;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;/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;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.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;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.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 CHEMBL5198981_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	PHZJHNIBSKHDAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	0.64
logP	1.6654
PSA	64.79
MR	76.7499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.8882
PM7_Total_Energy_ev	-3247.641
PM7_Electronic_Energy_ev	-21630.3957
PM7_Dipole_Debye	5.25133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	305.06
PM7_COSMO_Volue_cubic_ang	325.83
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.3593424852139626
OPENEYE_Name	2-[(3~{R},4~{S})-3-methylmorpholin-4-yl]ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN2CCOCC2C)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)OCCN1CCOC[C@H]1C
InChI	1/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3
InChI_3D	1S/C14H20N2O3/c1-11-10-18-8-6-16(11)7-9-19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10,15H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:12,1,2,3,4,8,13,9,14,10,11,5,6,7,16,15,17,18,19/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;;s13;s8s11s13;s6;d7;s9s10;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;/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;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.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;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.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	CHEMBL5198981_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198981_s0_p0.sdf