CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192635_s0_p0_t0 (106199)

Formula C₁₃H₁₈N₂O₅

MW 282.3

InChIKey ZBJXESADGOQCJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.0192

PSA 91.59

MR 75.9613

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.31974

PM7_Total_Energy_ev -3684.72744

PM7_Electronic_Energy_ev -24288.9018

PM7_Dipole_Debye 8.00109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 304.02

PM7_COSMO_Volue_cubic_ang 330.94

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.230154580152672

OPENEYE_Name (2~{R})-1-morpholino-3-(4-nitrophenoxy)propan-2-ol

SMILES c1cc(ccc1[N+](=O)[O-])OCC(CN2CCOCC2)O

Canonical_SMILES O[C@H](CN1CCOCC1)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

InChI_3D 1S/C13H19N2O5/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,(H,17,18)/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,11,12,5,13,6,14,15,19,16,17,18,20/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:15.5/rA:38cCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11s12;s7s8s11;s5;s15;d15;s9s10;s13;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;/rC:-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-2.6056,-6.5027,0;-2.6056,-7.5027,0;-3.4716,-6.0027,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-4.4975,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;

Duplicates ChEBI192635_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.sdf

Formula	C₁₃H₁₈N₂O₅
MW	282.3
InChIKey	ZBJXESADGOQCJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.0192
PSA	91.59
MR	75.9613
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.31974
PM7_Total_Energy_ev	-3684.72744
PM7_Electronic_Energy_ev	-24288.9018
PM7_Dipole_Debye	8.00109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	304.02
PM7_COSMO_Volue_cubic_ang	330.94
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.230154580152672
OPENEYE_Name	(2~{R})-1-morpholino-3-(4-nitrophenoxy)propan-2-ol
SMILES	c1cc(ccc1[N+](=O)[O-])OCC(CN2CCOCC2)O
Canonical_SMILES	O[C@H](CN1CCOCC1)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
InChI_3D	1S/C13H19N2O5/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,(H,17,18)/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,11,12,5,13,6,14,15,19,16,17,18,20/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:15.5/rA:38cCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11s12;s7s8s11;s5;s15;d15;s9s10;s13;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s19;/rC:-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;-1.7396,-6.0027,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-2.6056,-6.5027,0;-2.6056,-7.5027,0;-3.4716,-6.0027,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-4.4975,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;.4278,-6.2539,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;
Duplicates	ChEBI192635_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192635_s0_p0_t0.sdf