CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04953 (5289)

Formula C₁₆H₁₈FN₃O₂

MW 303.34

InChIKey PCOBBVZJEWWZFR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.3156

PSA 76.38

MR 85.1908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.47163

PM7_Total_Energy_ev -3823.16275

PM7_Electronic_Energy_ev -24903.09106

PM7_Dipole_Debye 3.11911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.74

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 340.63

PM7_COSMO_Volue_cubic_ang 359.47

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 7.74

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.109

PM7_Electronigativity_ev 4.109

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 2.324962957862848

OPENEYE_Name ethyl ~{N}-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

SMILES c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)OCC)F

Canonical_SMILES CCOC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)F

InChI 1/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

AuxInfo 1/1/N:14,16,1,2,5,6,3,4,7,15,8,12,9,11,10,13,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s8;s14;s11;s10s13;s9s15;d13;s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7328,-2.0012,0;-2.601,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5052,0;;-.866,-2.5,0;-2.6025,-3.5027,0;-1.7357,-4.0116,0;0,2.0104,0;-4.3345,-3.4951,0;-6.9304,-2.9836,0;0,-1,0;-6.0665,-3.4874,0;-1.7372,-5.0116,0;-3.4707,-3.9989,0;0,-2,0;-4.3301,-2.4951,0;-5.2027,-3.9912,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7321,-1.5012,0;-3.0333,-2.2462,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7545,0;-7.1823,-3.4155,0;-6.6785,-2.5517,0;-7.3623,-2.7317,0;.5,-1,0;-.5,-1,0;-5.8146,-3.0555,0;-6.3185,-3.9193,0;-2.1705,-5.261,0;-1.3045,-5.2623,0;-3.4729,-4.4989,0;.433,-2.25,0;

Duplicates DB04953

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.sdf

Formula	C₁₆H₁₈FN₃O₂
MW	303.34
InChIKey	PCOBBVZJEWWZFR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.3156
PSA	76.38
MR	85.1908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.47163
PM7_Total_Energy_ev	-3823.16275
PM7_Electronic_Energy_ev	-24903.09106
PM7_Dipole_Debye	3.11911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.74
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	340.63
PM7_COSMO_Volue_cubic_ang	359.47
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	7.74
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.109
PM7_Electronigativity_ev	4.109
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	2.324962957862848
OPENEYE_Name	ethyl ~{N}-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILES	c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)OCC)F
Canonical_SMILES	CCOC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)F
InChI	1/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
AuxInfo	1/1/N:14,16,1,2,5,6,3,4,7,15,8,12,9,11,10,13,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s8;s14;s11;s10s13;s9s15;d13;s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7328,-2.0012,0;-2.601,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5052,0;;-.866,-2.5,0;-2.6025,-3.5027,0;-1.7357,-4.0116,0;0,2.0104,0;-4.3345,-3.4951,0;-6.9304,-2.9836,0;0,-1,0;-6.0665,-3.4874,0;-1.7372,-5.0116,0;-3.4707,-3.9989,0;0,-2,0;-4.3301,-2.4951,0;-5.2027,-3.9912,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7321,-1.5012,0;-3.0333,-2.2462,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7545,0;-7.1823,-3.4155,0;-6.6785,-2.5517,0;-7.3623,-2.7317,0;.5,-1,0;-.5,-1,0;-5.8146,-3.0555,0;-6.3185,-3.9193,0;-2.1705,-5.261,0;-1.3045,-5.2623,0;-3.4729,-4.4989,0;.433,-2.25,0;
Duplicates	DB04953
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04953.sdf