CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09013_s0_p7 (8655)

Formula C₁₆H₂₂NO₄

MW 292.35

InChIKey ZPQPDBIHYCBNIG-RCHZOUMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.3469

PSA 76.28

MR 82.1567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.94849

PM7_Total_Energy_ev -3622.31283

PM7_Electronic_Energy_ev -27444.29104

PM7_Dipole_Debye 8.63816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 314.03

PM7_COSMO_Volue_cubic_ang 367.68

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -7.9235

PM7_Electronigativity_ev 7.9235

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 7.770992975615794

OPENEYE_Name [(2~{S})-3-(2-acetylbenzofuran-7-yl)oxy-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1cc2cc(oc2c(c1)OCC(C[NH2+]C(C)C)O)C(=O)C

Canonical_SMILES O[C@H](COc1cccc2c1oc(c2)C(=O)C)C[NH2+]C(C)C

InChI 1/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/p+1/fC16H22NO4/h17H/q+1

InChI_3D 1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:11,12,10,1,2,3,4,13,14,15,9,5,16,7,8,6,17,18,20,21,19/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;;;;s11s12;s13s14;s13s15;d9;s6s8;s16;s7s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;-3.9621,4.1478,0;-2.9621,5.8798,0;-1.7301,4.0138,0;.002,3.0138,0;-3.4621,5.0138,0;-.8641,3.5138,0;-2.5961,4.5138,0;4.7857,1.3684,0;2.6938,1.3169,0;-.364,4.3798,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-3.5291,3.8978,0;-4.2121,3.7148,0;-4.3951,4.3978,0;-2.5291,5.6298,0;-3.3951,6.1298,0;-2.7121,6.3128,0;-1.4801,4.4468,0;-1.9801,3.5808,0;.252,3.4468,0;-.248,2.5808,0;-3.8951,5.2638,0;-1.1141,3.0808,0;-2.3461,4.9468,0;-.614,4.8128,0;-2.8461,4.0808,0;

Duplicates DB09013_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.sdf

Formula	C₁₆H₂₂NO₄
MW	292.35
InChIKey	ZPQPDBIHYCBNIG-RCHZOUMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.3469
PSA	76.28
MR	82.1567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.94849
PM7_Total_Energy_ev	-3622.31283
PM7_Electronic_Energy_ev	-27444.29104
PM7_Dipole_Debye	8.63816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	314.03
PM7_COSMO_Volue_cubic_ang	367.68
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-7.9235
PM7_Electronigativity_ev	7.9235
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	7.770992975615794
OPENEYE_Name	[(2~{S})-3-(2-acetylbenzofuran-7-yl)oxy-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1cc2cc(oc2c(c1)OCC(C[NH2+]C(C)C)O)C(=O)C
Canonical_SMILES	O[C@H](COc1cccc2c1oc(c2)C(=O)C)C[NH2+]C(C)C
InChI	1/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/p+1/fC16H22NO4/h17H/q+1
InChI_3D	1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:11,12,10,1,2,3,4,13,14,15,9,5,16,7,8,6,17,18,20,21,19/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;;;;s11s12;s13s14;s13s15;d9;s6s8;s16;s7s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;-3.9621,4.1478,0;-2.9621,5.8798,0;-1.7301,4.0138,0;.002,3.0138,0;-3.4621,5.0138,0;-.8641,3.5138,0;-2.5961,4.5138,0;4.7857,1.3684,0;2.6938,1.3169,0;-.364,4.3798,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-3.5291,3.8978,0;-4.2121,3.7148,0;-4.3951,4.3978,0;-2.5291,5.6298,0;-3.3951,6.1298,0;-2.7121,6.3128,0;-1.4801,4.4468,0;-1.9801,3.5808,0;.252,3.4468,0;-.248,2.5808,0;-3.8951,5.2638,0;-1.1141,3.0808,0;-2.3461,4.9468,0;-.614,4.8128,0;-2.8461,4.0808,0;
Duplicates	DB09013_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p7.sdf