CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08806_p7 (8443)

Formula C₁₉H₂₉N₂O₄

MW 349.45

InChIKey SMTZFNFIKUPEJC-NUYVIIMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.6637

PSA 69.07

MR 100.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47369

PM7_Total_Energy_ev -4273.55007

PM7_Electronic_Energy_ev -36297.1974

PM7_Dipole_Debye 10.52751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.017

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 359.19

PM7_COSMO_Volue_cubic_ang 458.88

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 12.017

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -7.772

PM7_Electronigativity_ev 7.772

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 7.114721319199058

OPENEYE_Name [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate

SMILES c1cc(cc(c1)OCCCNC(=O)COC(=O)C)C[NH+]2CCCCC2

Canonical_SMILES O=C(COC(=O)C)NCCCOc1cccc(c1)C[NH+]1CCCCC1

InChI 1/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/p+1/fC19H29N2O4/h20-21H/q+1

InChI_3D 1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/p+1

AuxInfo 1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,8,5,6,7,21,20,23,22,24,25/E:(3,4)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;s8;s5;s7;;s17;s17;s12s13s15;s7s18;d7;d8;s6s19;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;-1.4312,5.0593,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-5.3024,9.6501,0;-7.5774,11.0008,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2228,11.7646,0;-1.1275,3.3488,0;-5.9478,10.4139,0;-3.0274,8.2994,0;-3.6728,9.0633,0;-2.382,7.5356,0;0,2.0104,0;-4.3182,9.8271,0;-5.6412,8.7092,0;-7.9163,10.0599,0;-1.7366,6.7717,0;-6.5932,11.1778,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;-.9389,5.1463,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.6048,11.4419,0;-7.8409,12.0873,0;-8.5455,12.1465,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.3298,10.0912,0;-5.5659,10.7366,0;-2.6455,8.6221,0;-3.4093,7.9767,0;-4.0547,8.7406,0;-3.2909,9.386,0;-2.0001,7.8583,0;-2.7639,7.2129,0;-4.1488,10.2975,0;.3221,2.3928,0;

Duplicates DB08806_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.sdf

Formula	C₁₉H₂₉N₂O₄
MW	349.45
InChIKey	SMTZFNFIKUPEJC-NUYVIIMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.6637
PSA	69.07
MR	100.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47369
PM7_Total_Energy_ev	-4273.55007
PM7_Electronic_Energy_ev	-36297.1974
PM7_Dipole_Debye	10.52751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.017
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	359.19
PM7_COSMO_Volue_cubic_ang	458.88
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	12.017
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-7.772
PM7_Electronigativity_ev	7.772
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	7.114721319199058
OPENEYE_Name	[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
SMILES	c1cc(cc(c1)OCCCNC(=O)COC(=O)C)C[NH+]2CCCCC2
Canonical_SMILES	O=C(COC(=O)C)NCCCOc1cccc(c1)C[NH+]1CCCCC1
InChI	1/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/p+1/fC19H29N2O4/h20-21H/q+1
InChI_3D	1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/p+1
AuxInfo	1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,8,5,6,7,21,20,23,22,24,25/E:(3,4)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;s8;s5;s7;;s17;s17;s12s13s15;s7s18;d7;d8;s6s19;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;-1.4312,5.0593,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-5.3024,9.6501,0;-7.5774,11.0008,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2228,11.7646,0;-1.1275,3.3488,0;-5.9478,10.4139,0;-3.0274,8.2994,0;-3.6728,9.0633,0;-2.382,7.5356,0;0,2.0104,0;-4.3182,9.8271,0;-5.6412,8.7092,0;-7.9163,10.0599,0;-1.7366,6.7717,0;-6.5932,11.1778,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;-.9389,5.1463,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.6048,11.4419,0;-7.8409,12.0873,0;-8.5455,12.1465,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.3298,10.0912,0;-5.5659,10.7366,0;-2.6455,8.6221,0;-3.4093,7.9767,0;-4.0547,8.7406,0;-3.2909,9.386,0;-2.0001,7.8583,0;-2.7639,7.2129,0;-4.1488,10.2975,0;.3221,2.3928,0;
Duplicates	DB08806_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p7.sdf