CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31682_s0_p0_t1 (9670)

Formula C₁₅H₂₃N₂O₆

MW 327.36

InChIKey OMCPLEZZPVJJIS-MQHZELIPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.4331

PSA 110.35

MR 85.5312

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.5462

PM7_Total_Energy_ev -4287.09025

PM7_Electronic_Energy_ev -33275.68372

PM7_Dipole_Debye 11.43606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -3.109

PM7_COSMO_Area_square_ang 331.17

PM7_COSMO_Volue_cubic_ang 389.77

PM7_Electron_Affinity_ev 3.109

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 6.386172047061551

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(3~{S})-3-nitrooxychroman-8-yl]oxy-propyl]-isopropyl-ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)OCC(C2)ON(=O)=O

Canonical_SMILES O[C@@H](COc1cccc2c1OC[C@H](C2)ON(=O)=O)C[NH2+]C(C)C

InChI 1/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3/p+1/fC15H23N2O6/h16H/q+1

InChI_3D 1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,7,12,13,8,14,4,15,9,6,5,17,16,21,18,19,22,20,23/E:(1,2)(19,20)/F:m/E:m/CRV:17.5/rA:46cCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7s8;;;;;s10s11;s12s13;;s12s14;d16;d16;s5s8;s15;s6s13;s9s16;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s21;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.5981,6.9778,0;-1.1336,5.9772,0;.7329,4.7458,0;1.7335,3.0141,0;-.2677,6.4775,0;1.2332,3.88,0;5.8413,-.471,0;.2326,5.6117,0;5.4972,-1.4099,0;6.8265,-.2995,0;2.6052,1.5109,0;.3673,3.3796,0;.8676,2.5138,0;5.2002,.2965,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.8483,6.5449,0;.348,7.4107,0;1.0311,7.228,0;-.8834,5.5443,0;-1.3837,6.4101,0;-1.5665,5.727,0;.3,4.4957,0;1.1658,4.996,0;2.1664,3.2643,0;1.9837,2.5812,0;-.5179,6.9104,0;1.6661,4.1301,0;-.2003,5.3615,0;.6655,5.8618,0;-.0658,3.6295,0;

Duplicates ChEBI31682_s0_p0_t1;ChEBI31682_s0_p7_t0;ChEBI31682_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.sdf

Formula	C₁₅H₂₃N₂O₆
MW	327.36
InChIKey	OMCPLEZZPVJJIS-MQHZELIPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.4331
PSA	110.35
MR	85.5312
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.5462
PM7_Total_Energy_ev	-4287.09025
PM7_Electronic_Energy_ev	-33275.68372
PM7_Dipole_Debye	11.43606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-3.109
PM7_COSMO_Area_square_ang	331.17
PM7_COSMO_Volue_cubic_ang	389.77
PM7_Electron_Affinity_ev	3.109
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	6.386172047061551
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(3~{S})-3-nitrooxychroman-8-yl]oxy-propyl]-isopropyl-ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)OCC(C2)ON(=O)=O
Canonical_SMILES	O[C@@H](COc1cccc2c1OC[C@H](C2)ON(=O)=O)C[NH2+]C(C)C
InChI	1/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3/p+1/fC15H23N2O6/h16H/q+1
InChI_3D	1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,7,12,13,8,14,4,15,9,6,5,17,16,21,18,19,22,20,23/E:(1,2)(19,20)/F:m/E:m/CRV:17.5/rA:46cCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7s8;;;;;s10s11;s12s13;;s12s14;d16;d16;s5s8;s15;s6s13;s9s16;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s21;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.5981,6.9778,0;-1.1336,5.9772,0;.7329,4.7458,0;1.7335,3.0141,0;-.2677,6.4775,0;1.2332,3.88,0;5.8413,-.471,0;.2326,5.6117,0;5.4972,-1.4099,0;6.8265,-.2995,0;2.6052,1.5109,0;.3673,3.3796,0;.8676,2.5138,0;5.2002,.2965,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.8483,6.5449,0;.348,7.4107,0;1.0311,7.228,0;-.8834,5.5443,0;-1.3837,6.4101,0;-1.5665,5.727,0;.3,4.4957,0;1.1658,4.996,0;2.1664,3.2643,0;1.9837,2.5812,0;-.5179,6.9104,0;1.6661,4.1301,0;-.2003,5.3615,0;.6655,5.8618,0;-.0658,3.6295,0;
Duplicates	ChEBI31682_s0_p0_t1;ChEBI31682_s0_p7_t0;ChEBI31682_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t1.sdf