CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189753_t1 (103900)

Formula C₁₀H₆NO₅

MW 220.16

InChIKey BBBZHFUGTZTGPI-SGNZCKKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP 0.8518

PSA 100.63

MR 53.3433

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.76925

PM7_Total_Energy_ev -2972.12904

PM7_Electronic_Energy_ev -16077.51558

PM7_Dipole_Debye 14.22091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.277

PM7_LUMO_Energy_ev 1.089

PM7_COSMO_Area_square_ang 222.23

PM7_COSMO_Volue_cubic_ang 229.29

PM7_Electron_Affinity_ev -1.089

PM7_Ionization_Energy_ev 5.277

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -2.094

PM7_Electronigativity_ev 2.094

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 0.6887898209236569

OPENEYE_Name 3-hydroxy-2-methyl-7-oxo-1,4-benzoxazine-5-carboxylate

SMILES c1c(c-2nc(c(oc2cc1=O)C)O)C(=O)[O-]

Canonical_SMILES O=c1cc2oc(C)c(nc2c(c1)C(=O)O)O

InChI 1/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,13H,1H3,(H,14,15)/p-1/fC10H6NO5/q-1

InChI_3D 1S/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,13H,1H3,(H,14,15)

AuxInfo 1/1/N:9,1,2,7,6,3,5,4,8,10,11,15,12,13,16,14/E:(14,15)/F:m/E:m/rA:22nCCCCCCCCCCNOOOOO-HHHHHH/rB:;d1;s3;d2s4;s1s2;;d7;s7;s3;d4s8;s8;d10;s5s7;d6;s10;s1;s2;s9;s9;s9;s12;/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;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;-.8675,1.5031,0;1.7334,-1.998,0;-.4326,-.2506,0;.8679,2.0135,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;4.7738,-.2478,0;

Duplicates ChEBI189753_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.sdf

Formula	C₁₀H₆NO₅
MW	220.16
InChIKey	BBBZHFUGTZTGPI-SGNZCKKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	0.8518
PSA	100.63
MR	53.3433
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.76925
PM7_Total_Energy_ev	-2972.12904
PM7_Electronic_Energy_ev	-16077.51558
PM7_Dipole_Debye	14.22091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.277
PM7_LUMO_Energy_ev	1.089
PM7_COSMO_Area_square_ang	222.23
PM7_COSMO_Volue_cubic_ang	229.29
PM7_Electron_Affinity_ev	-1.089
PM7_Ionization_Energy_ev	5.277
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-2.094
PM7_Electronigativity_ev	2.094
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	0.6887898209236569
OPENEYE_Name	3-hydroxy-2-methyl-7-oxo-1,4-benzoxazine-5-carboxylate
SMILES	c1c(c-2nc(c(oc2cc1=O)C)O)C(=O)[O-]
Canonical_SMILES	O=c1cc2oc(C)c(nc2c(c1)C(=O)O)O
InChI	1/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,13H,1H3,(H,14,15)/p-1/fC10H6NO5/q-1
InChI_3D	1S/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,13H,1H3,(H,14,15)
AuxInfo	1/1/N:9,1,2,7,6,3,5,4,8,10,11,15,12,13,16,14/E:(14,15)/F:m/E:m/rA:22nCCCCCCCCCCNOOOOO-HHHHHH/rB:;d1;s3;d2s4;s1s2;;d7;s7;s3;d4s8;s8;d10;s5s7;d6;s10;s1;s2;s9;s9;s9;s12;/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;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;-.8675,1.5031,0;1.7334,-1.998,0;-.4326,-.2506,0;.8679,2.0135,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;4.7738,-.2478,0;
Duplicates	ChEBI189753_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t1.sdf