CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183734_t0 (98513)

Formula C₉H₉NO₄

MW 195.17

InChIKey IOIVECGQHFGMMC-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 2.089

PSA 68.12

MR 49.5195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.3335

PM7_Total_Energy_ev -2590.92472

PM7_Electronic_Energy_ev -14069.36246

PM7_Dipole_Debye 6.1604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 205.5

PM7_COSMO_Volue_cubic_ang 211.51

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 3.1616716431200285

OPENEYE_Name 7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine

SMILES c1c(c(cc2c1OCCO2)[N+](=O)[O-])C

Canonical_SMILES O[N](=O)c1cc2OCCOc2cc1C

InChI 1/C9H9NO4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3

InChI_3D 1S/C9H10NO4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)

AuxInfo 1/0/N:9,7,8,1,2,3,4,5,6,10,11,12,13,14/E:(11,12)/CRV:10.5/rA:23nCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3;s4;s10;d10;s5s7;s6s8;s1;s2;s7;s7;s8;s8;s9;s9;s9;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8675,.4975,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;

Duplicates ChEBI183734_t0;ChEBI183734_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	IOIVECGQHFGMMC-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	2.089
PSA	68.12
MR	49.5195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.3335
PM7_Total_Energy_ev	-2590.92472
PM7_Electronic_Energy_ev	-14069.36246
PM7_Dipole_Debye	6.1604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	205.5
PM7_COSMO_Volue_cubic_ang	211.51
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	3.1616716431200285
OPENEYE_Name	7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
SMILES	c1c(c(cc2c1OCCO2)[N+](=O)[O-])C
Canonical_SMILES	O[N](=O)c1cc2OCCOc2cc1C
InChI	1/C9H9NO4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3
InChI_3D	1S/C9H10NO4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
AuxInfo	1/0/N:9,7,8,1,2,3,4,5,6,10,11,12,13,14/E:(11,12)/CRV:10.5/rA:23nCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3;s4;s10;d10;s5s7;s6s8;s1;s2;s7;s7;s8;s8;s9;s9;s9;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8675,.4975,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;
Duplicates	ChEBI183734_t0;ChEBI183734_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183734_t0.sdf