CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08522 (8130)

Formula C₁₈H₁₆FN₃

MW 293.34

InChIKey ROKOFZNQCIIJMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.1612

PSA 30.71

MR 84.421

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.26455

PM7_Total_Energy_ev -3449.1794

PM7_Electronic_Energy_ev -24580.72843

PM7_Dipole_Debye 5.96968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 313.87

PM7_COSMO_Volue_cubic_ang 357.65

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.776158173076923

OPENEYE_Name 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine

SMILES c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F

Canonical_SMILES Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1

InChI 1/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

InChI_3D 1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,18,9,17,10,11,12,13,14,22,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s10;s11d13;;s15;s15s16;s17;s7d8;d9s13;s9s14s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.4999,-2.5405,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;3.8974,-1.6164,0;4.4267,-.768,0;3.4254,-.7327,0;1.7617,-1.2754,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-5.3357,-.1065,0;-3.1128,-2.2008,0;-2.305,.2708,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7931,-2.9455,0;4.2694,-1.9506,0;3.5039,-1.9248,0;4.5306,-.2789,0;4.8904,-.9551,0;3.3556,-.2376,0;1.9168,-1.7507,0;1.6067,-.8,0;

Duplicates DB08522

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.sdf

Formula	C₁₈H₁₆FN₃
MW	293.34
InChIKey	ROKOFZNQCIIJMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.1612
PSA	30.71
MR	84.421
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.26455
PM7_Total_Energy_ev	-3449.1794
PM7_Electronic_Energy_ev	-24580.72843
PM7_Dipole_Debye	5.96968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	313.87
PM7_COSMO_Volue_cubic_ang	357.65
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.776158173076923
OPENEYE_Name	4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine
SMILES	c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F
Canonical_SMILES	Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1
InChI	1/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
InChI_3D	1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,18,9,17,10,11,12,13,14,22,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s10;s11d13;;s15;s15s16;s17;s7d8;d9s13;s9s14s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.4999,-2.5405,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;3.8974,-1.6164,0;4.4267,-.768,0;3.4254,-.7327,0;1.7617,-1.2754,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-5.3357,-.1065,0;-3.1128,-2.2008,0;-2.305,.2708,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7931,-2.9455,0;4.2694,-1.9506,0;3.5039,-1.9248,0;4.5306,-.2789,0;4.8904,-.9551,0;3.3556,-.2376,0;1.9168,-1.7507,0;1.6067,-.8,0;
Duplicates	DB08522
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08522.sdf