CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09254 (8912)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey KYCBWEZLKCTALM-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.1245

PSA 72.63

MR 55.7074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.08467

PM7_Total_Energy_ev -2621.76782

PM7_Electronic_Energy_ev -15117.99479

PM7_Dipole_Debye 2.65835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 218.74

PM7_COSMO_Volue_cubic_ang 231.1

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.817038644568428

OPENEYE_Name 2-(2-oxo-4~{H}-1,3-benzoxazin-3-yl)acetamide

SMILES c1ccc2c(c1)CN(C(=O)O2)CC(=O)N

Canonical_SMILES NC(=O)CN1Cc2ccccc2OC1=O

InChI 1/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)/f/h11H2

InChI_3D 1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,8,7,12,11,14,13,15/F:m/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s7s9s10;s8;d7;d8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;5.2068,-.9978,0;2.6038,-.4989,0;4.3408,-.4978,0;3.4748,.0023,0;6.0728,-.4979,0;4.3394,1.5082,0;5.2067,-1.9978,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.925,-.8821,0;2.2826,-.882,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;6.5058,-.7479,0;

Duplicates DB09254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	KYCBWEZLKCTALM-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.1245
PSA	72.63
MR	55.7074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.08467
PM7_Total_Energy_ev	-2621.76782
PM7_Electronic_Energy_ev	-15117.99479
PM7_Dipole_Debye	2.65835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	218.74
PM7_COSMO_Volue_cubic_ang	231.1
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.817038644568428
OPENEYE_Name	2-(2-oxo-4~{H}-1,3-benzoxazin-3-yl)acetamide
SMILES	c1ccc2c(c1)CN(C(=O)O2)CC(=O)N
Canonical_SMILES	NC(=O)CN1Cc2ccccc2OC1=O
InChI	1/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,8,7,12,11,14,13,15/F:m/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s7s9s10;s8;d7;d8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;5.2068,-.9978,0;2.6038,-.4989,0;4.3408,-.4978,0;3.4748,.0023,0;6.0728,-.4979,0;4.3394,1.5082,0;5.2067,-1.9978,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.925,-.8821,0;2.2826,-.882,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;6.5058,-.7479,0;
Duplicates	DB09254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09254.sdf