CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192578_t1 (2534978)

Formula C₁₇H₁₇FN₆

MW 324.36

InChIKey IKILUYGGNRRSKR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.8452

PSA 75.18

MR 88.7984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.69109

PM7_Total_Energy_ev -3898.67217

PM7_Electronic_Energy_ev -29667.90195

PM7_Dipole_Debye 6.92459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 316.06

PM7_COSMO_Volue_cubic_ang 386.01

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.565439401255432

OPENEYE_Name 6-fluoro-3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole

SMILES c1cc(cc2c1c(c[nH]2)Cc3nncn3CCCc4cnc[nH]4)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2Cc1nncn1CCCc1cnc[nH]1

InChI 1/C17H17FN6/c18-13-3-4-15-12(8-20-16(15)7-13)6-17-23-22-11-24(17)5-1-2-14-9-19-10-21-14/h3-4,7-11,20H,1-2,5-6H2,(H,19,21)/f/h21H

InChI_3D 1S/C17H17FN6/c18-13-3-4-15-12(8-20-16(15)7-13)6-17-23-22-11-24(17)5-1-2-14-9-19-10-21-14/h3-4,7-11,20H,1-2,5-6H2,(H,19,21)

AuxInfo 1/1/N:16,15,2,1,17,14,3,4,5,6,7,9,11,12,8,10,13,24,21,22,18,19,20,23/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d4s8;s3d8;s2d3;d5;;s9s13;s12;s15;s16;s6s12;d7;d13s19;s5d6;s4s10;s7s13s17;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;3.3098,-3.8323,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3117,-2.2146,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;3.1545,-4.3076,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5192578_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.sdf

Formula	C₁₇H₁₇FN₆
MW	324.36
InChIKey	IKILUYGGNRRSKR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.8452
PSA	75.18
MR	88.7984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.69109
PM7_Total_Energy_ev	-3898.67217
PM7_Electronic_Energy_ev	-29667.90195
PM7_Dipole_Debye	6.92459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	316.06
PM7_COSMO_Volue_cubic_ang	386.01
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.565439401255432
OPENEYE_Name	6-fluoro-3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1cc(cc2c1c(c[nH]2)Cc3nncn3CCCc4cnc[nH]4)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2Cc1nncn1CCCc1cnc[nH]1
InChI	1/C17H17FN6/c18-13-3-4-15-12(8-20-16(15)7-13)6-17-23-22-11-24(17)5-1-2-14-9-19-10-21-14/h3-4,7-11,20H,1-2,5-6H2,(H,19,21)/f/h21H
InChI_3D	1S/C17H17FN6/c18-13-3-4-15-12(8-20-16(15)7-13)6-17-23-22-11-24(17)5-1-2-14-9-19-10-21-14/h3-4,7-11,20H,1-2,5-6H2,(H,19,21)
AuxInfo	1/1/N:16,15,2,1,17,14,3,4,5,6,7,9,11,12,8,10,13,24,21,22,18,19,20,23/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d4s8;s3d8;s2d3;d5;;s9s13;s12;s15;s16;s6s12;d7;d13s19;s5d6;s4s10;s7s13s17;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;3.3098,-3.8323,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3117,-2.2146,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;3.1545,-4.3076,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5192578_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192578_t1.sdf