CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179372 (95371)

Formula C₉H₉NO₄

MW 195.17

InChIKey FODHHOASVRMOPW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.1383

PSA 64.46

MR 49.8187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.45836

PM7_Total_Energy_ev -2593.03561

PM7_Electronic_Energy_ev -14244.17781

PM7_Dipole_Debye 2.47346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 208.11

PM7_COSMO_Volue_cubic_ang 213.12

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.520670167064439

OPENEYE_Name 6,7-dimethoxy-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc(c(c2c1[nH]c(=O)o2)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1oc(=O)[nH]2

InChI 1/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,5,4,6,7,10,11,13,14,12/F:m/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s3s7;d7;s4s7;s5s8;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;/rC:.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;2.8483,-.788,0;

Duplicates ChEBI179372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	FODHHOASVRMOPW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.1383
PSA	64.46
MR	49.8187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.45836
PM7_Total_Energy_ev	-2593.03561
PM7_Electronic_Energy_ev	-14244.17781
PM7_Dipole_Debye	2.47346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	208.11
PM7_COSMO_Volue_cubic_ang	213.12
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.520670167064439
OPENEYE_Name	6,7-dimethoxy-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)o2)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1oc(=O)[nH]2
InChI	1/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,5,4,6,7,10,11,13,14,12/F:m/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s3s7;d7;s4s7;s5s8;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;/rC:.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;2.8483,-.788,0;
Duplicates	ChEBI179372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179372.sdf