CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11833 (9556)

Formula C₁₈H₁₃ClFN₃

MW 325.77

InChIKey UPZWINBEAHDTLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

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 5

logP 4.0764

PSA 30.71

MR 88.681

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.43137

PM7_Total_Energy_ev -3675.28394

PM7_Electronic_Energy_ev -24165.42305

PM7_Dipole_Debye 7.29053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 346

PM7_COSMO_Volue_cubic_ang 370.45

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.217861607142857

OPENEYE_Name 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine

SMILES C(#Cc1c(n(c(n1)C)c2ccc(cc2)F)C)c3ccnc(c3)Cl

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc(c1C)C#Cc1ccnc(c1)Cl

InChI 1/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

InChI_3D 1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

AuxInfo 1/0/N:17,18,1,5,6,3,4,2,7,9,8,14,16,10,13,12,11,15,23,22,19,20,21/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s1s7d8;s2;s3d4;s5d6;d11;s8;;s14;s16;s9d15;s11d16;s12s14s16;s13;s15;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:0,-1,0;0,-2,0;2.0877,-5.2387,0;.687,-6.2625,0;2.6809,-6.0502,0;1.2802,-7.074,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,-3,0;1.0938,-5.349,0;2.2801,-6.972,0;.8083,-3.5889,0;.8675,1.5027,0;-.5008,-4.5426,0;1.7588,-3.2782,0;-1.0885,-5.3516,0;0,2.0104,0;-.8094,-3.5897,0;.5037,-4.5416,0;2.8702,-7.7794,0;1.735,2.0001,0;2.2891,-4.7811,0;.1898,-6.3155,0;3.1778,-5.9951,0;1.0767,-7.5308,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6035,-2.803,0;1.9141,-3.7535,0;2.234,-3.1229,0;-.684,-5.6455,0;-1.4931,-5.0577,0;-1.3824,-5.7561,0;

Duplicates DB11833

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.sdf

Formula	C₁₈H₁₃ClFN₃
MW	325.77
InChIKey	UPZWINBEAHDTLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
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	5
logP	4.0764
PSA	30.71
MR	88.681
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.43137
PM7_Total_Energy_ev	-3675.28394
PM7_Electronic_Energy_ev	-24165.42305
PM7_Dipole_Debye	7.29053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	346
PM7_COSMO_Volue_cubic_ang	370.45
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.217861607142857
OPENEYE_Name	2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine
SMILES	C(#Cc1c(n(c(n1)C)c2ccc(cc2)F)C)c3ccnc(c3)Cl
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc(c1C)C#Cc1ccnc(c1)Cl
InChI	1/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
InChI_3D	1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
AuxInfo	1/0/N:17,18,1,5,6,3,4,2,7,9,8,14,16,10,13,12,11,15,23,22,19,20,21/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s1s7d8;s2;s3d4;s5d6;d11;s8;;s14;s16;s9d15;s11d16;s12s14s16;s13;s15;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:0,-1,0;0,-2,0;2.0877,-5.2387,0;.687,-6.2625,0;2.6809,-6.0502,0;1.2802,-7.074,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,-3,0;1.0938,-5.349,0;2.2801,-6.972,0;.8083,-3.5889,0;.8675,1.5027,0;-.5008,-4.5426,0;1.7588,-3.2782,0;-1.0885,-5.3516,0;0,2.0104,0;-.8094,-3.5897,0;.5037,-4.5416,0;2.8702,-7.7794,0;1.735,2.0001,0;2.2891,-4.7811,0;.1898,-6.3155,0;3.1778,-5.9951,0;1.0767,-7.5308,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6035,-2.803,0;1.9141,-3.7535,0;2.234,-3.1229,0;-.684,-5.6455,0;-1.4931,-5.0577,0;-1.3824,-5.7561,0;
Duplicates	DB11833
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11833.sdf