CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00234_p7 (180)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey CBQGYUDMJHNJBX-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 3.27

logP 3.7368

PSA 44.3

MR 94.5984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.1645

PM7_Total_Energy_ev -3721.91586

PM7_Electronic_Energy_ev -30377.27695

PM7_Dipole_Debye 15.75426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.328

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 338.12

PM7_COSMO_Volue_cubic_ang 397.38

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 11.328

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -7.5235

PM7_Electronigativity_ev 7.5235

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 7.438960737284794

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

SMILES c1ccc(cc1)C(C2C[NH2+]CCO2)Oc3ccccc3OCC

Canonical_SMILES CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCC[NH2+]C1

InChI 1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/p+1/fC19H24NO3/h20H/q+1

InChI_3D 1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/p+1/t18-,19-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,13,15,14,10,11,12,16,19,20,22,21,23/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;;s17;s10s16;s13s14;s15s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s20;/rC:5.6092,.6435,0;4.8425,.0015,0;5.4423,1.6295,0;.6313,5.256,0;1.5707,4.913,0;3.8993,.349,0;4.4991,1.977,0;-.1392,4.6184,0;1.7413,3.9223,0;3.7228,1.3385,0;.0315,3.6278,0;.9726,3.2747,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.6136,3.6873,0;-1.6763,3.3388,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;-.739,2.9903,0;1.1424,2.2893,0;6.0784,.4707,0;4.9281,-.4911,0;5.8271,1.9488,0;.5464,5.7487,0;1.9545,5.2334,0;3.516,.028,0;4.4157,2.47,0;-.6081,4.7919,0;2.211,3.7509,0;-.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;-2.4393,4.1559,0;-2.7878,3.2186,0;-3.0822,3.8615,0;-1.502,3.8074,0;-1.8505,2.8701,0;2.2536,2.4127,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates DB00234_p7;DB12395_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	CBQGYUDMJHNJBX-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	3.27
logP	3.7368
PSA	44.3
MR	94.5984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.1645
PM7_Total_Energy_ev	-3721.91586
PM7_Electronic_Energy_ev	-30377.27695
PM7_Dipole_Debye	15.75426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.328
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	338.12
PM7_COSMO_Volue_cubic_ang	397.38
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	11.328
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-7.5235
PM7_Electronigativity_ev	7.5235
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	7.438960737284794
OPENEYE_Name	(2~{R})-2-[(~{R})-(2-ethoxyphenoxy)-phenyl-methyl]morpholin-4-ium
SMILES	c1ccc(cc1)C(C2C[NH2+]CCO2)Oc3ccccc3OCC
Canonical_SMILES	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCC[NH2+]C1
InChI	1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/p+1/fC19H24NO3/h20H/q+1
InChI_3D	1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/p+1/t18-,19-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,13,15,14,10,11,12,16,19,20,22,21,23/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;;s17;s10s16;s13s14;s15s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s20;/rC:5.6092,.6435,0;4.8425,.0015,0;5.4423,1.6295,0;.6313,5.256,0;1.5707,4.913,0;3.8993,.349,0;4.4991,1.977,0;-.1392,4.6184,0;1.7413,3.9223,0;3.7228,1.3385,0;.0315,3.6278,0;.9726,3.2747,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.6136,3.6873,0;-1.6763,3.3388,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;-.739,2.9903,0;1.1424,2.2893,0;6.0784,.4707,0;4.9281,-.4911,0;5.8271,1.9488,0;.5464,5.7487,0;1.9545,5.2334,0;3.516,.028,0;4.4157,2.47,0;-.6081,4.7919,0;2.211,3.7509,0;-.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;-2.4393,4.1559,0;-2.7878,3.2186,0;-3.0822,3.8615,0;-1.502,3.8074,0;-1.8505,2.8701,0;2.2536,2.4127,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	DB00234_p7;DB12395_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p7.sdf