CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07728 (7200)

Formula C₁₈H₁₄FN₃O

MW 307.33

InChIKey XJJYJNMNYDNXNO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.4975

PSA 57.78

MR 89.1809

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.74814

PM7_Total_Energy_ev -3718.82375

PM7_Electronic_Energy_ev -25316.9646

PM7_Dipole_Debye 5.37827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 321.94

PM7_COSMO_Volue_cubic_ang 349.72

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.893033301617507

OPENEYE_Name 2-[2-(2-fluorophenyl)-4-pyridyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

SMILES c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F

Canonical_SMILES Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O

InChI 1/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)/f/h21H

InChI_3D 1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,17,8,18,6,7,10,9,11,12,15,14,13,16,23,19,21,20,22/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;s5d6;s7;d4s9;s6s9;d7s10;d11;s11;s15;s17;s8d13;s14s15;s16s18;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;s21;/rC:7.7888,-3.1058,0;7.2913,-3.9734,0;7.2912,-2.2384,0;6.2861,-3.9734,0;4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;6.286,-2.2384,0;4.2858,-.5035,0;1.736,-1.0071,0;5.7784,-3.106,0;5.7886,-1.371,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;.8674,-2.5037,0;4.7784,-3.106,0;8.2888,-3.1058,0;7.542,-4.406,0;7.5418,-1.8057,0;6.0374,-4.4072,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;-.4327,-1.2564,0;

Duplicates DB07728

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.sdf

Formula	C₁₈H₁₄FN₃O
MW	307.33
InChIKey	XJJYJNMNYDNXNO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.4975
PSA	57.78
MR	89.1809
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.74814
PM7_Total_Energy_ev	-3718.82375
PM7_Electronic_Energy_ev	-25316.9646
PM7_Dipole_Debye	5.37827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	321.94
PM7_COSMO_Volue_cubic_ang	349.72
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.893033301617507
OPENEYE_Name	2-[2-(2-fluorophenyl)-4-pyridyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILES	c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F
Canonical_SMILES	Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O
InChI	1/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)/f/h21H
InChI_3D	1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,17,8,18,6,7,10,9,11,12,15,14,13,16,23,19,21,20,22/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;s5d6;s7;d4s9;s6s9;d7s10;d11;s11;s15;s17;s8d13;s14s15;s16s18;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;s21;/rC:7.7888,-3.1058,0;7.2913,-3.9734,0;7.2912,-2.2384,0;6.2861,-3.9734,0;4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;6.286,-2.2384,0;4.2858,-.5035,0;1.736,-1.0071,0;5.7784,-3.106,0;5.7886,-1.371,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;.8674,-2.5037,0;4.7784,-3.106,0;8.2888,-3.1058,0;7.542,-4.406,0;7.5418,-1.8057,0;6.0374,-4.4072,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;-.4327,-1.2564,0;
Duplicates	DB07728
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07728.sdf