CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09345_p7 (8965)

Formula C₁₇H₂₈NO₃

MW 294.41

InChIKey DQKXQSGTHWVTAD-UVBHUXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.1187

PSA 32.13

MR 89.4337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.55158

PM7_Total_Energy_ev -3531.32082

PM7_Electronic_Energy_ev -26551.81774

PM7_Dipole_Debye 14.46842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.134

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 347.75

PM7_COSMO_Volue_cubic_ang 388.91

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 11.134

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.4515

PM7_Electronigativity_ev 7.4515

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 7.539015919891378

OPENEYE_Name 4-[3-(4-butoxyphenoxy)propyl]morpholin-4-ium

SMILES c1cc(ccc1OCCCC)OCCC[NH+]2CCOCC2

Canonical_SMILES CCCCOc1ccc(cc1)OCCC[NH+]1CCOCC1

InChI 1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1/fC17H28NO3/h18H/q+1

InChI_3D 1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,15,7,8,16,17,9,10,5,6,18,19,20,21/E:(5,6)(7,8)(10,11)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s11;s12;;s14;s13;s14;s7s8s15;s9s10;s5s16;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;2.8849,-6.967,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.1101,-10.973,0;4.4681,-10.2064,0;3.826,-9.4397,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.184,-8.673,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;2.5419,-7.9064,0;3.9172,-4.1392,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;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;5.4935,-10.652,0;4.7268,-11.2941,0;5.4311,-11.3564,0;4.0847,-10.5274,0;4.8514,-9.8854,0;3.4427,-9.7607,0;4.2094,-9.1187,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8007,-8.9941,0;3.5673,-8.352,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;

Duplicates DB09345_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.sdf

Formula	C₁₇H₂₈NO₃
MW	294.41
InChIKey	DQKXQSGTHWVTAD-UVBHUXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.1187
PSA	32.13
MR	89.4337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.55158
PM7_Total_Energy_ev	-3531.32082
PM7_Electronic_Energy_ev	-26551.81774
PM7_Dipole_Debye	14.46842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.134
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	347.75
PM7_COSMO_Volue_cubic_ang	388.91
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	11.134
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.4515
PM7_Electronigativity_ev	7.4515
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	7.539015919891378
OPENEYE_Name	4-[3-(4-butoxyphenoxy)propyl]morpholin-4-ium
SMILES	c1cc(ccc1OCCCC)OCCC[NH+]2CCOCC2
Canonical_SMILES	CCCCOc1ccc(cc1)OCCC[NH+]1CCOCC1
InChI	1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1/fC17H28NO3/h18H/q+1
InChI_3D	1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,15,7,8,16,17,9,10,5,6,18,19,20,21/E:(5,6)(7,8)(10,11)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s11;s12;;s14;s13;s14;s7s8s15;s9s10;s5s16;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;2.8849,-6.967,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.1101,-10.973,0;4.4681,-10.2064,0;3.826,-9.4397,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.184,-8.673,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;2.5419,-7.9064,0;3.9172,-4.1392,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;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;5.4935,-10.652,0;4.7268,-11.2941,0;5.4311,-11.3564,0;4.0847,-10.5274,0;4.8514,-9.8854,0;3.4427,-9.7607,0;4.2094,-9.1187,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8007,-8.9941,0;3.5673,-8.352,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;
Duplicates	DB09345_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09345_p7.sdf