CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48641_t0 (14069)

Formula C₁₀H₁₀N₂O₅

MW 238.2

InChIKey NGTSNDUVTGWBIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 2.0396

PSA 88.43

MR 61.6845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.10699

PM7_Total_Energy_ev -3208.37605

PM7_Electronic_Energy_ev -18769.20913

PM7_Dipole_Debye 1.66757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 244.26

PM7_COSMO_Volue_cubic_ang 254.7

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.2970086335868345

OPENEYE_Name 3-(4-methoxy-3-nitro-phenyl)oxazolidin-2-one

SMILES c1cc(c(cc1N2C(=O)OCC2)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1[N](=O)O)N1CCOC1=O

InChI 1/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3

InChI_3D 1S/C10H11N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3,(H,14,15)

AuxInfo 1/0/N:10,1,2,8,9,3,4,5,6,7,11,12,14,13,15,17,16/E:(14,15)/CRV:12.5/rA:27nCCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;;s4s7s8;s5;s12;d7;d12;s7s9;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;/rC:2.5826,-.7034,0;3.1725,-1.5173,0;1.1778,-1.7216,0;1.5883,-.8097,0;1.7677,-2.5355,0;2.7681,-2.4375,0;1.3131,.9519,0;;-.3065,.9519,0;4.3496,-3.1438,0;1.0014,0,0;1.3573,-3.4474,0;1.9417,-4.2588,0;2.2646,1.2597,0;.3623,-3.5478,0;.5007,1.5426,0;3.3549,-3.2472,0;2.7859,-.2466,0;3.6697,-1.4641,0;.6804,-1.7726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.2979,-2.6465,0;4.8469,-3.0921,0;4.4013,-3.6411,0;

Duplicates ChEBI48641_t0;ChEBI48641_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.sdf

Formula	C₁₀H₁₀N₂O₅
MW	238.2
InChIKey	NGTSNDUVTGWBIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	2.0396
PSA	88.43
MR	61.6845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.10699
PM7_Total_Energy_ev	-3208.37605
PM7_Electronic_Energy_ev	-18769.20913
PM7_Dipole_Debye	1.66757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	244.26
PM7_COSMO_Volue_cubic_ang	254.7
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.2970086335868345
OPENEYE_Name	3-(4-methoxy-3-nitro-phenyl)oxazolidin-2-one
SMILES	c1cc(c(cc1N2C(=O)OCC2)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1[N](=O)O)N1CCOC1=O
InChI	1/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3
InChI_3D	1S/C10H11N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3,(H,14,15)
AuxInfo	1/0/N:10,1,2,8,9,3,4,5,6,7,11,12,14,13,15,17,16/E:(14,15)/CRV:12.5/rA:27nCCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;;s4s7s8;s5;s12;d7;d12;s7s9;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;/rC:2.5826,-.7034,0;3.1725,-1.5173,0;1.1778,-1.7216,0;1.5883,-.8097,0;1.7677,-2.5355,0;2.7681,-2.4375,0;1.3131,.9519,0;;-.3065,.9519,0;4.3496,-3.1438,0;1.0014,0,0;1.3573,-3.4474,0;1.9417,-4.2588,0;2.2646,1.2597,0;.3623,-3.5478,0;.5007,1.5426,0;3.3549,-3.2472,0;2.7859,-.2466,0;3.6697,-1.4641,0;.6804,-1.7726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.2979,-2.6465,0;4.8469,-3.0921,0;4.4013,-3.6411,0;
Duplicates	ChEBI48641_t0;ChEBI48641_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48641_t0.sdf