CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31682_s0_p0_t0 (9669)

Formula C₁₅H₂₂N₂O₆

MW 326.35

InChIKey OMCPLEZZPVJJIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.7416

PSA 109.61

MR 82.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.93314

PM7_Total_Energy_ev -4279.10997

PM7_Electronic_Energy_ev -33002.82821

PM7_Dipole_Debye 1.64261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 326.31

PM7_COSMO_Volue_cubic_ang 396.95

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.9543830217281455

OPENEYE_Name [(3~{S})-8-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]chroman-3-yl] nitrate

SMILES c1cc2c(c(c1)OCC(CNC(C)C)O)OCC(C2)O[N+](=O)[O-]

Canonical_SMILES O[C@@H](COc1cccc2c1OC[C@H](C2)O[N](=O)O)CNC(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

InChI_3D 1S/C15H23N2O6/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,(H,19,20)/t12-,13+/m1/s1

AuxInfo 1/0/N:10,11,1,2,3,7,12,13,8,14,4,15,9,6,5,16,17,21,18,19,22,20,23/E:(1,2)(19,20)/CRV:17.5/rA:45cCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7s8;;;;;s10s11;s12s13;s12s14;;s17;d17;s5s8;s15;s6s13;s9s17;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;5.6969,4.8815,0;4.6976,3.1491,0;3.4652,4.0147,0;1.7335,3.0141,0;5.1972,4.0153,0;2.5993,3.5144,0;4.331,4.515,0;5.8413,-.471,0;6.8265,-.2995,0;5.4972,-1.4099,0;2.6052,1.5109,0;2.099,4.3803,0;.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;6.13,4.6317,0;5.2638,5.1314,0;5.9468,5.3146,0;4.2645,3.399,0;5.1307,2.8993,0;4.4477,2.716,0;3.7154,3.5818,0;3.215,4.4476,0;1.4833,3.447,0;1.9837,2.5812,0;5.6303,3.7655,0;2.8495,3.0815,0;4.3309,5.015,0;2.3489,4.8134,0;

Duplicates ChEBI31682_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.sdf

Formula	C₁₅H₂₂N₂O₆
MW	326.35
InChIKey	OMCPLEZZPVJJIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.7416
PSA	109.61
MR	82.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.93314
PM7_Total_Energy_ev	-4279.10997
PM7_Electronic_Energy_ev	-33002.82821
PM7_Dipole_Debye	1.64261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	326.31
PM7_COSMO_Volue_cubic_ang	396.95
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.9543830217281455
OPENEYE_Name	[(3~{S})-8-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]chroman-3-yl] nitrate
SMILES	c1cc2c(c(c1)OCC(CNC(C)C)O)OCC(C2)O[N+](=O)[O-]
Canonical_SMILES	O[C@@H](COc1cccc2c1OC[C@H](C2)O[N](=O)O)CNC(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
InChI_3D	1S/C15H23N2O6/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,(H,19,20)/t12-,13+/m1/s1
AuxInfo	1/0/N:10,11,1,2,3,7,12,13,8,14,4,15,9,6,5,16,17,21,18,19,22,20,23/E:(1,2)(19,20)/CRV:17.5/rA:45cCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s7s8;;;;;s10s11;s12s13;s12s14;;s17;d17;s5s8;s15;s6s13;s9s17;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;5.6969,4.8815,0;4.6976,3.1491,0;3.4652,4.0147,0;1.7335,3.0141,0;5.1972,4.0153,0;2.5993,3.5144,0;4.331,4.515,0;5.8413,-.471,0;6.8265,-.2995,0;5.4972,-1.4099,0;2.6052,1.5109,0;2.099,4.3803,0;.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;6.13,4.6317,0;5.2638,5.1314,0;5.9468,5.3146,0;4.2645,3.399,0;5.1307,2.8993,0;4.4477,2.716,0;3.7154,3.5818,0;3.215,4.4476,0;1.4833,3.447,0;1.9837,2.5812,0;5.6303,3.7655,0;2.8495,3.0815,0;4.3309,5.015,0;2.3489,4.8134,0;
Duplicates	ChEBI31682_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31682_s0_p0_t0.sdf