CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05047 (5328)

Formula C₁₁H₁₁N₃O₃

MW 233.23

InChIKey KFRQROSRKSVROW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.6331

PSA 68.46

MR 62.2015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.29152

PM7_Total_Energy_ev -2940.34213

PM7_Electronic_Energy_ev -17903.13996

PM7_Dipole_Debye 3.12567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -2.13

PM7_COSMO_Area_square_ang 241.38

PM7_COSMO_Volue_cubic_ang 261.72

PM7_Electron_Affinity_ev 2.13

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -5.8405

PM7_Electronigativity_ev 5.8405

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 4.596609655033014

OPENEYE_Name 2,1,3-benzoxadiazol-5-yl(morpholino)methanone

SMILES c1cc2c(cc1C(=O)N3CCOCC3)non2

Canonical_SMILES O=C(c1ccc2c(c1)non2)N1CCOCC1

InChI 1/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2

InChI_3D 1S/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2

AuxInfo 1/0/N:1,2,8,9,10,11,3,4,5,6,7,12,13,14,15,17,16/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;;;s8;s9;d5;d6;s7s8s9;d7;s12s13;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;-.6447,-3.3792,0;-2.3797,-3.3816,0;-.6433,-4.3844,0;-2.3783,-4.3868,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;3.2858,-.5036,0;-1.5101,-4.8933,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.4753,-2.9088,0;-.1521,-3.4649,0;-2.8721,-3.4687,0;-2.5505,-2.9117,0;-.1512,-4.2959,0;-.4698,-4.8533,0;-2.5505,-4.8562,0;-2.8707,-4.2997,0;

Duplicates DB05047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.sdf

Formula	C₁₁H₁₁N₃O₃
MW	233.23
InChIKey	KFRQROSRKSVROW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.6331
PSA	68.46
MR	62.2015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.29152
PM7_Total_Energy_ev	-2940.34213
PM7_Electronic_Energy_ev	-17903.13996
PM7_Dipole_Debye	3.12567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-2.13
PM7_COSMO_Area_square_ang	241.38
PM7_COSMO_Volue_cubic_ang	261.72
PM7_Electron_Affinity_ev	2.13
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-5.8405
PM7_Electronigativity_ev	5.8405
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	4.596609655033014
OPENEYE_Name	2,1,3-benzoxadiazol-5-yl(morpholino)methanone
SMILES	c1cc2c(cc1C(=O)N3CCOCC3)non2
Canonical_SMILES	O=C(c1ccc2c(c1)non2)N1CCOCC1
InChI	1/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2
InChI_3D	1S/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2
AuxInfo	1/0/N:1,2,8,9,10,11,3,4,5,6,7,12,13,14,15,17,16/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;;;s8;s9;d5;d6;s7s8s9;d7;s12s13;s10s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.5143,-1.8829,0;-.6447,-3.3792,0;-2.3797,-3.3816,0;-.6433,-4.3844,0;-2.3783,-4.3868,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;3.2858,-.5036,0;-1.5101,-4.8933,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.4753,-2.9088,0;-.1521,-3.4649,0;-2.8721,-3.4687,0;-2.5505,-2.9117,0;-.1512,-4.2959,0;-.4698,-4.8533,0;-2.5505,-4.8562,0;-2.8707,-4.2997,0;
Duplicates	DB05047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05047.sdf