CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183725_t0 (98506)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey MDWRAXFULYTOCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 1.4033

PSA 82.36

MR 65.5383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.57233

PM7_Total_Energy_ev -3089.95681

PM7_Electronic_Energy_ev -19126.18484

PM7_Dipole_Debye 6.46253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 251.71

PM7_COSMO_Volue_cubic_ang 275.57

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.458813508815495

OPENEYE_Name (2-morpholino-5-nitro-phenyl)methanol

SMILES c1cc(cc(c1N2CCOCC2)CO)[N+](=O)[O-]

Canonical_SMILES OCc1cc(ccc1N1CCOCC1)[N](=O)O

InChI 1/C11H14N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2

InChI_3D 1S/C11H15N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2,(H,15,16)

AuxInfo 1/0/N:2,1,7,8,9,10,3,11,4,6,5,12,13,17,14,15,16/E:(3,4)(5,6)(15,16)/CRV:13.5/rA:31nCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s7;s8;s4;s5s7s8;s6;s13;d13;s9s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:1.735,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;0,-1.995,0;.8675,-1.4975,0;.8675,-3.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.5143,-1.1178,0;.8675,-.4975,0;.8675,-4.5079,0;1.7335,-5.0079,0;.0015,-5.0079,0;.8675,1.5129,0;-2.3796,-.6165,0;2.1677,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.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;-1.7649,-1.5505,0;-1.2636,-.6852,0;-2.8129,-.8659,0;

Duplicates ChEBI183725_t0;ChEBI183725_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	MDWRAXFULYTOCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	1.4033
PSA	82.36
MR	65.5383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.57233
PM7_Total_Energy_ev	-3089.95681
PM7_Electronic_Energy_ev	-19126.18484
PM7_Dipole_Debye	6.46253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	251.71
PM7_COSMO_Volue_cubic_ang	275.57
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.458813508815495
OPENEYE_Name	(2-morpholino-5-nitro-phenyl)methanol
SMILES	c1cc(cc(c1N2CCOCC2)CO)[N+](=O)[O-]
Canonical_SMILES	OCc1cc(ccc1N1CCOCC1)[N](=O)O
InChI	1/C11H14N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2
InChI_3D	1S/C11H15N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2,(H,15,16)
AuxInfo	1/0/N:2,1,7,8,9,10,3,11,4,6,5,12,13,17,14,15,16/E:(3,4)(5,6)(15,16)/CRV:13.5/rA:31nCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s7;s8;s4;s5s7s8;s6;s13;d13;s9s10;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:1.735,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;0,-1.995,0;.8675,-1.4975,0;.8675,-3.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.5143,-1.1178,0;.8675,-.4975,0;.8675,-4.5079,0;1.7335,-5.0079,0;.0015,-5.0079,0;.8675,1.5129,0;-2.3796,-.6165,0;2.1677,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.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;-1.7649,-1.5505,0;-1.2636,-.6852,0;-2.8129,-.8659,0;
Duplicates	ChEBI183725_t0;ChEBI183725_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183725_t0.sdf