CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192635_s0_p0_t1 (106200)

Formula C₁₃H₁₉N₂O₅

MW 283.3

InChIKey ZBJXESADGOQCJE-BCIAMVEHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.342

PSA 88.95

MR 78.5045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.07057

PM7_Total_Energy_ev -3691.82147

PM7_Electronic_Energy_ev -24044.14216

PM7_Dipole_Debye 20.5013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.356

PM7_LUMO_Energy_ev -4.32

PM7_COSMO_Area_square_ang 308.85

PM7_COSMO_Volue_cubic_ang 331.04

PM7_Electron_Affinity_ev 4.32

PM7_Ionization_Energy_ev 12.356

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -8.338

PM7_Electronigativity_ev 8.338

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 8.651349427575909

OPENEYE_Name (2~{R})-1-morpholin-4-ium-4-yl-3-(4-nitrophenoxy)propan-2-ol

SMILES c1cc(ccc1N(=O)=O)OCC(C[NH+]2CCOCC2)O

Canonical_SMILES O[C@H](C[NH+]1CCOCC1)COc1ccc(cc1)N(=O)=O

InChI 1/C13H18N2O5/c16-12(9-14-5-7-19-8-6-14)10-20-13-3-1-11(2-4-13)15(17)18/h1-4,12,16H,5-10H2/p+1/fC13H19N2O5/h14H/q+1

InChI_3D 1S/C13H18N2O5/c16-12(9-14-5-7-19-8-6-14)10-20-13-3-1-11(2-4-13)15(17)18/h1-4,12,16H,5-10H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,11,12,5,13,6,15,14,19,16,17,18,20/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11s12;s5;s7s8s11;d14;d14;s9s10;s13;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s19;/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;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;2.5419,-7.9064,0;.8675,-.4975,0;3.184,-8.673,0;1.557,-8.0791,0;.8675,1.5129,0;3.3998,-1.9638,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;.5465,-.8808,0;3.3134,-1.4713,0;

Duplicates ChEBI192635_s0_p0_t1;ChEBI192635_s0_p7_t0;ChEBI192635_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.sdf

Formula	C₁₃H₁₉N₂O₅
MW	283.3
InChIKey	ZBJXESADGOQCJE-BCIAMVEHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.342
PSA	88.95
MR	78.5045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.07057
PM7_Total_Energy_ev	-3691.82147
PM7_Electronic_Energy_ev	-24044.14216
PM7_Dipole_Debye	20.5013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.356
PM7_LUMO_Energy_ev	-4.32
PM7_COSMO_Area_square_ang	308.85
PM7_COSMO_Volue_cubic_ang	331.04
PM7_Electron_Affinity_ev	4.32
PM7_Ionization_Energy_ev	12.356
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-8.338
PM7_Electronigativity_ev	8.338
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	8.651349427575909
OPENEYE_Name	(2~{R})-1-morpholin-4-ium-4-yl-3-(4-nitrophenoxy)propan-2-ol
SMILES	c1cc(ccc1N(=O)=O)OCC(C[NH+]2CCOCC2)O
Canonical_SMILES	O[C@H](C[NH+]1CCOCC1)COc1ccc(cc1)N(=O)=O
InChI	1/C13H18N2O5/c16-12(9-14-5-7-19-8-6-14)10-20-13-3-1-11(2-4-13)15(17)18/h1-4,12,16H,5-10H2/p+1/fC13H19N2O5/h14H/q+1
InChI_3D	1S/C13H18N2O5/c16-12(9-14-5-7-19-8-6-14)10-20-13-3-1-11(2-4-13)15(17)18/h1-4,12,16H,5-10H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,11,12,5,13,6,15,14,19,16,17,18,20/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11s12;s5;s7s8s11;d14;d14;s9s10;s13;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s19;/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;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;2.5419,-7.9064,0;.8675,-.4975,0;3.184,-8.673,0;1.557,-8.0791,0;.8675,1.5129,0;3.3998,-1.9638,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;.5465,-.8808,0;3.3134,-1.4713,0;
Duplicates	ChEBI192635_s0_p0_t1;ChEBI192635_s0_p7_t0;ChEBI192635_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t1.sdf