CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08092 (7639)

Formula C₁₉H₁₈FN₃O₂

MW 339.37

InChIKey VMLSXFMXUNVCSK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.5339

PSA 57.36

MR 98.1979

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.67907

PM7_Total_Energy_ev -4190.49716

PM7_Electronic_Energy_ev -30074.69414

PM7_Dipole_Debye 6.07756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 355.97

PM7_COSMO_Volue_cubic_ang 389

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.6024344427144155

OPENEYE_Name 3-fluoro-~{N}-(1~{H}-indol-5-yl)-5-morpholino-benzamide

SMILES c1cc(cc2c1[nH]cc2)NC(=O)c3cc(cc(c3)F)N4CCOCC4

Canonical_SMILES Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2

InChI 1/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)/f/h22H

InChI_3D 1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)

AuxInfo 1/1/N:2,1,3,8,16,17,18,19,6,4,5,7,9,10,14,13,12,11,15,25,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3s4;d5s6;s1d9;s5d7;s2d4;d6s7;s10;;;s16;s17;s8s11;s12s16s17;s13s15;d15;s18s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;-3.4642,-3.0077,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;-3.4642,-2.0025,0;;-2.5967,-3.5154,0;-.8639,-1.5013,0;-5.1948,-2.0025,0;-4.3251,-.5012,0;-6.0646,-1.4986,0;-5.1949,.0027,0;2.6938,1.3169,0;-4.3295,-1.5012,0;-.8653,-.5013,0;.0029,-2,0;-6.069,-.4935,0;-2.5967,-4.5154,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;-3.8979,-3.2564,0;3.7858,.5023,0;-4.8732,-2.3854,0;-5.5164,-2.3854,0;-4.1529,-.0318,0;-3.833,-.5897,0;-6.2353,-1.9686,0;-6.5572,-1.413,0;-5.5142,.3874,0;-4.8722,.3846,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates DB08092

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.sdf

Formula	C₁₉H₁₈FN₃O₂
MW	339.37
InChIKey	VMLSXFMXUNVCSK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.5339
PSA	57.36
MR	98.1979
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.67907
PM7_Total_Energy_ev	-4190.49716
PM7_Electronic_Energy_ev	-30074.69414
PM7_Dipole_Debye	6.07756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	355.97
PM7_COSMO_Volue_cubic_ang	389
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.6024344427144155
OPENEYE_Name	3-fluoro-~{N}-(1~{H}-indol-5-yl)-5-morpholino-benzamide
SMILES	c1cc(cc2c1[nH]cc2)NC(=O)c3cc(cc(c3)F)N4CCOCC4
Canonical_SMILES	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2
InChI	1/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)/f/h22H
InChI_3D	1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)
AuxInfo	1/1/N:2,1,3,8,16,17,18,19,6,4,5,7,9,10,14,13,12,11,15,25,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3s4;d5s6;s1d9;s5d7;s2d4;d6s7;s10;;;s16;s17;s8s11;s12s16s17;s13s15;d15;s18s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;-3.4642,-3.0077,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;-3.4642,-2.0025,0;;-2.5967,-3.5154,0;-.8639,-1.5013,0;-5.1948,-2.0025,0;-4.3251,-.5012,0;-6.0646,-1.4986,0;-5.1949,.0027,0;2.6938,1.3169,0;-4.3295,-1.5012,0;-.8653,-.5013,0;.0029,-2,0;-6.069,-.4935,0;-2.5967,-4.5154,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;-3.8979,-3.2564,0;3.7858,.5023,0;-4.8732,-2.3854,0;-5.5164,-2.3854,0;-4.1529,-.0318,0;-3.833,-.5897,0;-6.2353,-1.9686,0;-6.5572,-1.413,0;-5.5142,.3874,0;-4.8722,.3846,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	DB08092
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08092.sdf