CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02185_t1 (2441)

Formula C₉H₉NO₅

MW 211.17

InChIKey QNRVSQMOZMEGAU-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.0277

PSA 81.67

MR 50.4227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.41944

PM7_Total_Energy_ev -2887.0039

PM7_Electronic_Energy_ev -15885.16039

PM7_Dipole_Debye 6.39167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 217.42

PM7_COSMO_Volue_cubic_ang 224.48

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.7723241715900335

OPENEYE_Name 4-hydroxy-7-methoxy-5,6-dihydro-1,4-benzoxazine-2,3-dione

SMILES C1CC(=Cc2c1n(c(=O)c(=O)o2)O)OC

Canonical_SMILES COC1=Cc2c(CC1)n(O)c(=O)c(=O)o2

InChI 1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h4,13H,2-3H2,1H3

InChI_3D 1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h4,13H,2-3H2,1H3

AuxInfo 1/0/N:9,2,1,3,6,4,5,7,8,10,11,13,14,15,12/rA:24nCCCCCCCCCNOOOOOHHHHHHHHH/rB:s1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;d8;s10;s6s9;s1;s1;s2;s2;s3;s9;s9;s9;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;4.3394,1.5082,0;2.6037,-1.4989,0;-.8675,1.5031,0;1.1888,-.8812,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.8679,2.0135,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;3.0367,-1.7489,0;

Duplicates DB02185_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.sdf

Formula	C₉H₉NO₅
MW	211.17
InChIKey	QNRVSQMOZMEGAU-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.0277
PSA	81.67
MR	50.4227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.41944
PM7_Total_Energy_ev	-2887.0039
PM7_Electronic_Energy_ev	-15885.16039
PM7_Dipole_Debye	6.39167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	217.42
PM7_COSMO_Volue_cubic_ang	224.48
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.7723241715900335
OPENEYE_Name	4-hydroxy-7-methoxy-5,6-dihydro-1,4-benzoxazine-2,3-dione
SMILES	C1CC(=Cc2c1n(c(=O)c(=O)o2)O)OC
Canonical_SMILES	COC1=Cc2c(CC1)n(O)c(=O)c(=O)o2
InChI	1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h4,13H,2-3H2,1H3
InChI_3D	1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h4,13H,2-3H2,1H3
AuxInfo	1/0/N:9,2,1,3,6,4,5,7,8,10,11,13,14,15,12/rA:24nCCCCCCCCCNOOOOOHHHHHHHHH/rB:s1;;s1;s3d4;s2d3;;s7;;s4s7;d7;s5s8;d8;s10;s6s9;s1;s1;s2;s2;s3;s9;s9;s9;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;4.3394,1.5082,0;2.6037,-1.4989,0;-.8675,1.5031,0;1.1888,-.8812,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.8679,2.0135,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;3.0367,-1.7489,0;
Duplicates	DB02185_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02185_t1.sdf