CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00234_p0 (179)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey CBQGYUDMJHNJBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 3.27

logP 3.5226

PSA 39.72

MR 93.6357

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.07014

PM7_Total_Energy_ev -3714.64258

PM7_Electronic_Energy_ev -30176.85807

PM7_Dipole_Debye 1.27351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 328.07

PM7_COSMO_Volue_cubic_ang 393.19

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.2376934634788332

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

SMILES c1ccc(cc1)C(C2CNCCO2)Oc3ccccc3OCC

Canonical_SMILES CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1

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

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/t18-,19-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;

Duplicates DB00234_p0;DB12395_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	CBQGYUDMJHNJBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	3.27
logP	3.5226
PSA	39.72
MR	93.6357
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.07014
PM7_Total_Energy_ev	-3714.64258
PM7_Electronic_Energy_ev	-30176.85807
PM7_Dipole_Debye	1.27351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	328.07
PM7_COSMO_Volue_cubic_ang	393.19
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.2376934634788332
OPENEYE_Name	(2~{R})-2-[(~{R})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine
SMILES	c1ccc(cc1)C(C2CNCCO2)Oc3ccccc3OCC
Canonical_SMILES	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1
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
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/t18-,19-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;
Duplicates	DB00234_p0;DB12395_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00234_p0.sdf