CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02185_t0 (2440)

Formula C₉H₉NO₅

MW 211.17

InChIKey GDNZNIJPBQATCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.1932

PSA 79.23

MR 51.7383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.38199

PM7_Total_Energy_ev -2887.30214

PM7_Electronic_Energy_ev -15929.28246

PM7_Dipole_Debye 3.08513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 216.6

PM7_COSMO_Volue_cubic_ang 223.72

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.7272579955373746

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

SMILES c1cc(cc2c1N(C(=O)C(O2)O)O)OC

Canonical_SMILES COc1ccc2c(c1)O[C@H](C(=O)N2O)O

InChI 1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3

InChI_3D 1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

AuxInfo 1/0/N:9,2,1,3,6,4,5,7,8,10,11,13,14,15,12/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;s8;s10;s6s9;s1;s2;s3;s8;s9;s9;s9;s13;s14;/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;2.6037,-1.4989,0;-.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;3.4941,2.3306,0;3.0367,-1.7489,0;

Duplicates DB02185_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.sdf

Formula	C₉H₉NO₅
MW	211.17
InChIKey	GDNZNIJPBQATCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.1932
PSA	79.23
MR	51.7383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.38199
PM7_Total_Energy_ev	-2887.30214
PM7_Electronic_Energy_ev	-15929.28246
PM7_Dipole_Debye	3.08513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	216.6
PM7_COSMO_Volue_cubic_ang	223.72
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.7272579955373746
OPENEYE_Name	(2~{R})-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
SMILES	c1cc(cc2c1N(C(=O)C(O2)O)O)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@H](C(=O)N2O)O
InChI	1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3
InChI_3D	1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1
AuxInfo	1/0/N:9,2,1,3,6,4,5,7,8,10,11,13,14,15,12/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;s8;s10;s6s9;s1;s2;s3;s8;s9;s9;s9;s13;s14;/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;2.6037,-1.4989,0;-.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;3.4941,2.3306,0;3.0367,-1.7489,0;
Duplicates	DB02185_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t0.sdf