CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1374 (323)

Formula C₁₁H₉NO₅

MW 235.2

InChIKey INZXOXPPCUXFBP-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.5193

PSA 92.53

MR 59.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.08531

PM7_Total_Energy_ev -3134.58266

PM7_Electronic_Energy_ev -18229.886

PM7_Dipole_Debye 5.18756

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 240.21

PM7_COSMO_Volue_cubic_ang 250.96

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.448035560923242

OPENEYE_Name 7-methoxy-2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid

SMILES c1c(c2c(cc1OC)OC(=C)C(=O)N2)C(=O)O

Canonical_SMILES COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O

InChI 1/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:9,11,1,2,7,6,3,5,4,8,10,12,13,14,16,17,15/E:(14,15)/F:9,11,1,2,7,6,3,5,4,8,10,12,13,16,14,17,15/rA:26nCCCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;;s7;d7;s3;;s4s8;d8;d10;s5s7;s10;s6s11;s1;s2;s9;s9;s11;s11;s11;s12;s16;/rC:;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;1.7334,-1.998,0;-.8675,1.5031,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;2.6038,-.9989,0;1.7333,-2.498,0;

Duplicates ChEBI1374

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.sdf

Formula	C₁₁H₉NO₅
MW	235.2
InChIKey	INZXOXPPCUXFBP-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.5193
PSA	92.53
MR	59.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.08531
PM7_Total_Energy_ev	-3134.58266
PM7_Electronic_Energy_ev	-18229.886
PM7_Dipole_Debye	5.18756
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	240.21
PM7_COSMO_Volue_cubic_ang	250.96
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.448035560923242
OPENEYE_Name	7-methoxy-2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid
SMILES	c1c(c2c(cc1OC)OC(=C)C(=O)N2)C(=O)O
Canonical_SMILES	COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O
InChI	1/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:9,11,1,2,7,6,3,5,4,8,10,12,13,14,16,17,15/E:(14,15)/F:9,11,1,2,7,6,3,5,4,8,10,12,13,16,14,17,15/rA:26nCCCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;;s7;d7;s3;;s4s8;d8;d10;s5s7;s10;s6s11;s1;s2;s9;s9;s11;s11;s11;s12;s16;/rC:;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;1.7334,-1.998,0;-.8675,1.5031,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;2.6038,-.9989,0;1.7333,-2.498,0;
Duplicates	ChEBI1374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1374.sdf