CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07573_p7 (7036)

Formula C₁₅H₂₄NO₃

MW 266.36

InChIKey HVMGGHDPXHODHE-STUVADSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.5274

PSA 43.13

MR 79.6145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.53045

PM7_Total_Energy_ev -3231.76391

PM7_Electronic_Energy_ev -24267.9102

PM7_Dipole_Debye 6.9733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.712

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 296.76

PM7_COSMO_Volue_cubic_ang 350.68

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 11.712

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -7.833

PM7_Electronigativity_ev 7.833

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 7.908725058004641

OPENEYE_Name (2~{S})-1-(2,5-dimethylphenoxy)-3-morpholin-4-ium-4-yl-propan-2-ol

SMILES c1cc(c(cc1C)OCC(C[NH+]2CCOCC2)O)C

Canonical_SMILES O[C@@H](C[NH+]1CCOCC1)COc1cc(C)ccc1C

InChI 1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/fC15H24NO3/h16H/q+1

InChI_3D 1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,7,8,9,10,3,13,14,4,5,15,6,16,18,17,19/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;;;s13s14;s7s8s13;s9s10;s15;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s16;/rC:2.8849,-6.967,0;2.2406,-6.2022,0;4.2151,-5.8529,0;3.8704,-6.7972,0;2.5853,-5.2579,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5113,-7.5648,0;1.4578,-3.9196,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.3998,-1.9638,0;3.9172,-4.1392,0;2.7134,-7.4367,0;1.7482,-6.2893,0;4.7078,-5.768,0;-.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;4.8951,-7.2443,0;4.1275,-7.8852,0;4.8318,-7.9486,0;1.0754,-4.2418,0;1.8401,-3.5975,0;1.1356,-3.5372,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;3.3134,-1.4713,0;.5465,-.8808,0;

Duplicates DB07573_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.sdf

Formula	C₁₅H₂₄NO₃
MW	266.36
InChIKey	HVMGGHDPXHODHE-STUVADSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.5274
PSA	43.13
MR	79.6145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.53045
PM7_Total_Energy_ev	-3231.76391
PM7_Electronic_Energy_ev	-24267.9102
PM7_Dipole_Debye	6.9733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.712
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	296.76
PM7_COSMO_Volue_cubic_ang	350.68
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	11.712
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-7.833
PM7_Electronigativity_ev	7.833
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	7.908725058004641
OPENEYE_Name	(2~{S})-1-(2,5-dimethylphenoxy)-3-morpholin-4-ium-4-yl-propan-2-ol
SMILES	c1cc(c(cc1C)OCC(C[NH+]2CCOCC2)O)C
Canonical_SMILES	O[C@@H](C[NH+]1CCOCC1)COc1cc(C)ccc1C
InChI	1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/fC15H24NO3/h16H/q+1
InChI_3D	1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,7,8,9,10,3,13,14,4,5,15,6,16,18,17,19/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;;;s13s14;s7s8s13;s9s10;s15;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s16;/rC:2.8849,-6.967,0;2.2406,-6.2022,0;4.2151,-5.8529,0;3.8704,-6.7972,0;2.5853,-5.2579,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5113,-7.5648,0;1.4578,-3.9196,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.3998,-1.9638,0;3.9172,-4.1392,0;2.7134,-7.4367,0;1.7482,-6.2893,0;4.7078,-5.768,0;-.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;4.8951,-7.2443,0;4.1275,-7.8852,0;4.8318,-7.9486,0;1.0754,-4.2418,0;1.8401,-3.5975,0;1.1356,-3.5372,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;3.3134,-1.4713,0;.5465,-.8808,0;
Duplicates	DB07573_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07573_p7.sdf