CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179371_s0 (95370)

Formula C₉H₉NO₄

MW 195.17

InChIKey NDEPTLCFICMYLH-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.4825

PSA 67.79

MR 50.9145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.43718

PM7_Total_Energy_ev -2593.70923

PM7_Electronic_Energy_ev -13894.11407

PM7_Dipole_Debye 5.62534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 208.37

PM7_COSMO_Volue_cubic_ang 213.13

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 2.6273391249549873

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

SMILES c1cc(cc2c1NC(=O)C(O2)O)OC

Canonical_SMILES COc1ccc2c(c1)O[C@H](C(=O)N2)O

InChI 1/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m1/s1

AuxInfo 1/1/N:9,2,1,3,6,4,5,7,8,10,11,13,14,12/F:m/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;s8;s6s9;s1;s2;s3;s8;s9;s9;s9;s10;s13;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;3.8155,1.9476,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;2.6038,-.9989,0;3.4941,2.3306,0;

Duplicates ChEBI179371_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	NDEPTLCFICMYLH-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.4825
PSA	67.79
MR	50.9145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.43718
PM7_Total_Energy_ev	-2593.70923
PM7_Electronic_Energy_ev	-13894.11407
PM7_Dipole_Debye	5.62534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	208.37
PM7_COSMO_Volue_cubic_ang	213.13
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	2.6273391249549873
OPENEYE_Name	(2~{R})-2-hydroxy-7-methoxy-4~{H}-1,4-benzoxazin-3-one
SMILES	c1cc(cc2c1NC(=O)C(O2)O)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@H](C(=O)N2)O
InChI	1/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m1/s1
AuxInfo	1/1/N:9,2,1,3,6,4,5,7,8,10,11,13,14,12/F:m/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;s8;s6s9;s1;s2;s3;s8;s9;s9;s9;s10;s13;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-.8704,2.5031,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;3.8155,1.9476,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;2.6038,-.9989,0;3.4941,2.3306,0;
Duplicates	ChEBI179371_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179371_s0.sdf