CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191187_s0 (105045)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey QGQDJHMEMSIGMY-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.4911

PSA 77.02

MR 57.4065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.20988

PM7_Total_Energy_ev -3038.2057

PM7_Electronic_Energy_ev -17878.51339

PM7_Dipole_Debye 5.74477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 233.33

PM7_COSMO_Volue_cubic_ang 247.35

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.6603305847529297

OPENEYE_Name (2~{R})-2-hydroxy-7,8-dimethoxy-4~{H}-1,4-benzoxazin-3-one

SMILES c1cc(c(c2c1NC(=O)C(O2)O)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1O[C@@H](O)C(=O)N2

InChI 1/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)/t10-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,5,4,6,7,8,11,12,14,15,16,13/F:m/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s7;;;s3s7;d7;s4s8;s8;s5s9;s6s10;s1;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;/rC:.8679,-.4977,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;1.7339,3.0135,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;3.8155,1.9476,0;-.8675,1.5031,0;.8679,2.5135,0;.8677,-.9977,0;-.4326,-.2506,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;2.6038,-.9989,0;3.4941,2.3306,0;

Duplicates ChEBI191187_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	QGQDJHMEMSIGMY-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.4911
PSA	77.02
MR	57.4065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.20988
PM7_Total_Energy_ev	-3038.2057
PM7_Electronic_Energy_ev	-17878.51339
PM7_Dipole_Debye	5.74477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	233.33
PM7_COSMO_Volue_cubic_ang	247.35
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.6603305847529297
OPENEYE_Name	(2~{R})-2-hydroxy-7,8-dimethoxy-4~{H}-1,4-benzoxazin-3-one
SMILES	c1cc(c(c2c1NC(=O)C(O2)O)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1O[C@@H](O)C(=O)N2
InChI	1/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)/t10-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,5,4,6,7,8,11,12,14,15,16,13/F:m/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s7;;;s3s7;d7;s4s8;s8;s5s9;s6s10;s1;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;/rC:.8679,-.4977,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;1.7339,3.0135,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;3.8155,1.9476,0;-.8675,1.5031,0;.8679,2.5135,0;.8677,-.9977,0;-.4326,-.2506,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;2.6038,-.9989,0;3.4941,2.3306,0;
Duplicates	ChEBI191187_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191187_s0.sdf