CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01205 (1409)

Formula C₁₅H₁₄FN₃O₃

MW 303.29

InChIKey OFBIFZUFASYYRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.7116

PSA 64.43

MR 79.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.78103

PM7_Total_Energy_ev -3940.78312

PM7_Electronic_Energy_ev -26813.66987

PM7_Dipole_Debye 2.86902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 303.73

PM7_COSMO_Volue_cubic_ang 332.69

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.4995

PM7_Electronigativity_ev 5.4995

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.6708945563782014

OPENEYE_Name ethyl 8-fluoro-5-methyl-6-oxo-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

SMILES c1cc(cc2c1-n3cnc(c3CN(C2=O)C)C(=O)OCC)F

Canonical_SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F

InChI 1/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

InChI_3D 1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

AuxInfo 1/0/N:13,14,15,2,1,3,12,4,7,5,6,9,8,10,11,22,16,18,17,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;;d8;s5;s8;s9;;;s13;d4s8;s4s6s9;s10s12s14;d10;d11;s11s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.5,.866,0;1,1.7321,0;.7897,-1.7486,0;1.5,.866,0;1,0,0;0,1.7321,0;2.3359,-2.2255,0;2.3209,-1.2256,0;2.4888,1.0151,0;3.1536,-2.8011,0;3.1472,-.6623,0;4.3031,-3.7741,0;4.1528,.7002,0;4.8787,-2.9564,0;1.3895,-2.5487,0;1.3653,-.9309,0;3.2219,.3349,0;2.7836,1.9706,0;3.064,-3.7971,0;4.061,-2.3808,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;.2898,-1.7561,0;3.6416,-.5878,0;3.3298,-1.1277,0;4.7119,-4.0619,0;3.8942,-3.4863,0;4.0152,-4.183,0;3.9701,1.1657,0;4.3354,.2348,0;4.6182,.8829,0;5.2875,-3.2442,0;5.1665,-2.5475,0;

Duplicates DB01205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.sdf

Formula	C₁₅H₁₄FN₃O₃
MW	303.29
InChIKey	OFBIFZUFASYYRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.7116
PSA	64.43
MR	79.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.78103
PM7_Total_Energy_ev	-3940.78312
PM7_Electronic_Energy_ev	-26813.66987
PM7_Dipole_Debye	2.86902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	303.73
PM7_COSMO_Volue_cubic_ang	332.69
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.4995
PM7_Electronigativity_ev	5.4995
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.6708945563782014
OPENEYE_Name	ethyl 8-fluoro-5-methyl-6-oxo-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILES	c1cc(cc2c1-n3cnc(c3CN(C2=O)C)C(=O)OCC)F
Canonical_SMILES	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F
InChI	1/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChI_3D	1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
AuxInfo	1/0/N:13,14,15,2,1,3,12,4,7,5,6,9,8,10,11,22,16,18,17,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;;d8;s5;s8;s9;;;s13;d4s8;s4s6s9;s10s12s14;d10;d11;s11s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.5,.866,0;1,1.7321,0;.7897,-1.7486,0;1.5,.866,0;1,0,0;0,1.7321,0;2.3359,-2.2255,0;2.3209,-1.2256,0;2.4888,1.0151,0;3.1536,-2.8011,0;3.1472,-.6623,0;4.3031,-3.7741,0;4.1528,.7002,0;4.8787,-2.9564,0;1.3895,-2.5487,0;1.3653,-.9309,0;3.2219,.3349,0;2.7836,1.9706,0;3.064,-3.7971,0;4.061,-2.3808,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;.2898,-1.7561,0;3.6416,-.5878,0;3.3298,-1.1277,0;4.7119,-4.0619,0;3.8942,-3.4863,0;4.0152,-4.183,0;3.9701,1.1657,0;4.3354,.2348,0;4.6182,.8829,0;5.2875,-3.2442,0;5.1665,-2.5475,0;
Duplicates	DB01205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01205.sdf