CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09185_s0_p0 (8826)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey YWPHCCPCQOJSGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7813

PSA 39.72

MR 69.1487

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.64435

PM7_Total_Energy_ev -2924.17507

PM7_Electronic_Energy_ev -19644.40812

PM7_Dipole_Debye 4.07945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 270.86

PM7_COSMO_Volue_cubic_ang 299.27

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.004331288863765

OPENEYE_Name (2~{R})-2-[(2-ethoxyphenoxy)methyl]morpholine

SMILES c1ccc(c(c1)OCC2CNCCO2)OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1CNCCO1

InChI 1/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3

InChI_3D 1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:11,13,2,1,4,3,7,9,8,12,10,6,5,14,17,15,16/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s10;s11;s7s8;s9s10;s5s12;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.0382,2.4469,0;5.3895,3.3833,0;4.0527,2.2772,0;4.7486,4.1577,0;3.4119,3.0517,0;3.7566,3.9958,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;3.8792,1.8083,0;4.9243,4.6259,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.8675,-.9975,0;

Duplicates DB09185_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	YWPHCCPCQOJSGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7813
PSA	39.72
MR	69.1487
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.64435
PM7_Total_Energy_ev	-2924.17507
PM7_Electronic_Energy_ev	-19644.40812
PM7_Dipole_Debye	4.07945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	270.86
PM7_COSMO_Volue_cubic_ang	299.27
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.004331288863765
OPENEYE_Name	(2~{R})-2-[(2-ethoxyphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)OCC2CNCCO2)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1CNCCO1
InChI	1/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3
InChI_3D	1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:11,13,2,1,4,3,7,9,8,12,10,6,5,14,17,15,16/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s10;s11;s7s8;s9s10;s5s12;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.0382,2.4469,0;5.3895,3.3833,0;4.0527,2.2772,0;4.7486,4.1577,0;3.4119,3.0517,0;3.7566,3.9958,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;3.8792,1.8083,0;4.9243,4.6259,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.8675,-.9975,0;
Duplicates	DB09185_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p0.sdf