CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09185_s0_p7 (8827)

Formula C₁₃H₂₀NO₃

MW 238.31

InChIKey YWPHCCPCQOJSGZ-VDCPPPSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.9955

PSA 44.3

MR 70.1114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.55859

PM7_Total_Energy_ev -2931.13564

PM7_Electronic_Energy_ev -19700.0984

PM7_Dipole_Debye 18.7679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.936

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 280.3

PM7_COSMO_Volue_cubic_ang 301.66

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 10.936

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -7.524

PM7_Electronigativity_ev 7.524

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 8.295805392731536

OPENEYE_Name (2~{R})-2-[(2-ethoxyphenoxy)methyl]morpholin-4-ium

SMILES c1ccc(c(c1)OCC2C[NH2+]CCO2)OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1C[NH2+]CCO1

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/p+1/fC13H20NO3/h14H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:11,13,2,1,4,3,7,9,8,12,10,6,5,14,17,15,16/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;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;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates DB09185_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.sdf

Formula	C₁₃H₂₀NO₃
MW	238.31
InChIKey	YWPHCCPCQOJSGZ-VDCPPPSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.9955
PSA	44.3
MR	70.1114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.55859
PM7_Total_Energy_ev	-2931.13564
PM7_Electronic_Energy_ev	-19700.0984
PM7_Dipole_Debye	18.7679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.936
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	280.3
PM7_COSMO_Volue_cubic_ang	301.66
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	10.936
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-7.524
PM7_Electronigativity_ev	7.524
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	8.295805392731536
OPENEYE_Name	(2~{R})-2-[(2-ethoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH2+]CCO2)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1C[NH2+]CCO1
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/p+1/fC13H20NO3/h14H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:11,13,2,1,4,3,7,9,8,12,10,6,5,14,17,15,16/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;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;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	DB09185_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09185_s0_p7.sdf