CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI508_s0_t0 (136)

Formula C₉H₉NO₄

MW 195.17

InChIKey FPIGOBKNDYAZTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.787

PSA 71.42

MR 48.7605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.75041

PM7_Total_Energy_ev -2589.48963

PM7_Electronic_Energy_ev -13237.11848

PM7_Dipole_Debye 5.09478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 219.79

PM7_COSMO_Volue_cubic_ang 219.58

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.631

PM7_Electronigativity_ev 5.631

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 3.596660730490018

OPENEYE_Name (2~{R})-2-[(4-nitrophenoxy)methyl]oxirane

SMILES c1cc(ccc1[N+](=O)[O-])OCC2CO2

Canonical_SMILES O[N](=O)c1ccc(cc1)OC[C@@H]1OC1

InChI 1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2

InChI_3D 1S/C9H10NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,7,5,6,8,10,11,12,14,13/E:(1,2)(3,4)(11,12)/CRV:10.5/rA:23cCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5;s10;d10;s7s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;/rC:4.2456,-1.5981,0;5.3618,-.2698,0;3.476,-.9514,0;4.5922,.3769,0;5.1846,-1.254,0;3.6455,.0393,0;;1,0,0;1.9399,.3413,0;5.9502,-1.8974,0;6.8901,-1.556,0;5.7758,-2.8821,0;.5,.8682,0;2.8799,.6827,0;4.1591,-2.0906,0;5.832,-.0998,0;3.0066,-1.1235,0;4.6809,.8689,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;

Duplicates ChEBI508_s0_t0;ChEBI508_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	FPIGOBKNDYAZTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.787
PSA	71.42
MR	48.7605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.75041
PM7_Total_Energy_ev	-2589.48963
PM7_Electronic_Energy_ev	-13237.11848
PM7_Dipole_Debye	5.09478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	219.79
PM7_COSMO_Volue_cubic_ang	219.58
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.631
PM7_Electronigativity_ev	5.631
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	3.596660730490018
OPENEYE_Name	(2~{R})-2-[(4-nitrophenoxy)methyl]oxirane
SMILES	c1cc(ccc1[N+](=O)[O-])OCC2CO2
Canonical_SMILES	O[N](=O)c1ccc(cc1)OC[C@@H]1OC1
InChI	1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChI_3D	1S/C9H10NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,7,5,6,8,10,11,12,14,13/E:(1,2)(3,4)(11,12)/CRV:10.5/rA:23cCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5;s10;d10;s7s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;/rC:4.2456,-1.5981,0;5.3618,-.2698,0;3.476,-.9514,0;4.5922,.3769,0;5.1846,-1.254,0;3.6455,.0393,0;;1,0,0;1.9399,.3413,0;5.9502,-1.8974,0;6.8901,-1.556,0;5.7758,-2.8821,0;.5,.8682,0;2.8799,.6827,0;4.1591,-2.0906,0;5.832,-.0998,0;3.0066,-1.1235,0;4.6809,.8689,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;
Duplicates	ChEBI508_s0_t0;ChEBI508_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI508_s0_t0.sdf