CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12332_p0 (10084)

Formula C₁₉H₁₈FN₃O

MW 323.37

InChIKey HMABYWSNWIZPAG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.699

PSA 56.92

MR 96.0306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.12423

PM7_Total_Energy_ev -3895.89025

PM7_Electronic_Energy_ev -28304.42845

PM7_Dipole_Debye 9.13632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 339.11

PM7_COSMO_Volue_cubic_ang 377.3

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.9928900516795864

OPENEYE_Name 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CNC

Canonical_SMILES CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

AuxInfo 1/1/N:18,3,4,1,2,16,17,5,6,19,11,8,13,10,9,12,7,14,15,24,22,21,20,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;s12s14;s15s17;s18s19;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.866,4.5104,0;0,3.0104,0;-.809,-1.5878,0;2.7219,-2.8737,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;.433,4.2604,0;

Duplicates DB12332_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.sdf

Formula	C₁₉H₁₈FN₃O
MW	323.37
InChIKey	HMABYWSNWIZPAG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.699
PSA	56.92
MR	96.0306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.12423
PM7_Total_Energy_ev	-3895.89025
PM7_Electronic_Energy_ev	-28304.42845
PM7_Dipole_Debye	9.13632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	339.11
PM7_COSMO_Volue_cubic_ang	377.3
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.9928900516795864
OPENEYE_Name	6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CNC
Canonical_SMILES	CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
AuxInfo	1/1/N:18,3,4,1,2,16,17,5,6,19,11,8,13,10,9,12,7,14,15,24,22,21,20,23/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;s16;;s11;s12s14;s15s17;s18s19;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5,-4.2709,0;-1,-3.4049,0;.5,-2.5388,0;;1,-3.4049,0;.809,-1.5878,0;0,2.0104,0;-.5,-2.5388,0;-.5,-4.2709,0;0,-1,0;1.9888,-3.5539,0;1.8209,-1.3132,0;2.6472,-1.8765,0;-.866,4.5104,0;0,3.0104,0;-.809,-1.5878,0;2.7219,-2.8737,0;0,4.0104,0;2.2836,-4.5095,0;-1,-5.1369,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.75,-4.7039,0;-1.5,-3.4049,0;1.5709,-.8802,0;2.1874,-.9731,0;2.8298,-1.4111,0;3.1416,-1.9511,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-1.2845,-1.4333,0;3.1873,-3.0564,0;.433,4.2604,0;
Duplicates	DB12332_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12332_p0.sdf