CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101053_p0_t1 (1118)

Formula C₁₆H₁₇FN₅O

MW 314.34

InChIKey WIDQDUQBGXAYGG-KBRFWQEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

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 1.92

logP 1.7538

PSA 67.49

MR 89.0144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.49096

PM7_Total_Energy_ev -3878.63147

PM7_Electronic_Energy_ev -28202.81787

PM7_Dipole_Debye 19.89335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.706

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 323.41

PM7_COSMO_Volue_cubic_ang 355.26

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 11.706

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -7.9445

PM7_Electronigativity_ev 7.9445

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 8.389615877974212

OPENEYE_Name (12~{S})-12-ethyl-4-(2-fluorophenyl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4-trien-7-one

SMILES c1ccc(c(c1)c2nc3c4c([nH]c(=O)n3n2)CC[NH+](C4)CC)F

Canonical_SMILES CC[N@H+]1CCc2c(C1)c1nc(nn1c(=O)[nH]2)c1ccccc1F

InChI 1/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/p+1/fC16H17FN5O/h18,21H/q+1

InChI_3D 1S/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,12,5,9,6,10,7,8,11,23,20,17,18,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;s15;s7d8;d7;s8s11s18;s10s11;s12s14s16;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:4.3201,5.1994,0;5.3202,5.2021,0;3.8174,4.335,0;5.8225,4.3314,0;4.3198,3.4643,0;5.3249,3.4581,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-2.7073,.5228,0;-1.7228,.6984,0;2.814,2.4976,0;4.224,1.6775,0;3.4726,1.0054,0;2.6038,-.4989,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;3.3174,4.3358,0;6.3225,4.3328,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-2.7951,1.0151,0;-2.6195,.0306,0;-3.1995,.4351,0;-1.6351,.2062,0;-1.8106,1.1906,0;2.6037,-.9989,0;-.1728,1.4748,0;

Duplicates CHEMBL101053_p0_t1;CHEMBL101053_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.sdf

Formula	C₁₆H₁₇FN₅O
MW	314.34
InChIKey	WIDQDUQBGXAYGG-KBRFWQEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
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	1.92
logP	1.7538
PSA	67.49
MR	89.0144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.49096
PM7_Total_Energy_ev	-3878.63147
PM7_Electronic_Energy_ev	-28202.81787
PM7_Dipole_Debye	19.89335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.706
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	323.41
PM7_COSMO_Volue_cubic_ang	355.26
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	11.706
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-7.9445
PM7_Electronigativity_ev	7.9445
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	8.389615877974212
OPENEYE_Name	(12~{S})-12-ethyl-4-(2-fluorophenyl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4-trien-7-one
SMILES	c1ccc(c(c1)c2nc3c4c([nH]c(=O)n3n2)CC[NH+](C4)CC)F
Canonical_SMILES	CC[N@H+]1CCc2c(C1)c1nc(nn1c(=O)[nH]2)c1ccccc1F
InChI	1/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/p+1/fC16H17FN5O/h18,21H/q+1
InChI_3D	1S/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,12,5,9,6,10,7,8,11,23,20,17,18,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;s15;s7d8;d7;s8s11s18;s10s11;s12s14s16;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:4.3201,5.1994,0;5.3202,5.2021,0;3.8174,4.335,0;5.8225,4.3314,0;4.3198,3.4643,0;5.3249,3.4581,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-2.7073,.5228,0;-1.7228,.6984,0;2.814,2.4976,0;4.224,1.6775,0;3.4726,1.0054,0;2.6038,-.4989,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;3.3174,4.3358,0;6.3225,4.3328,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-2.7951,1.0151,0;-2.6195,.0306,0;-3.1995,.4351,0;-1.6351,.2062,0;-1.8106,1.1906,0;2.6037,-.9989,0;-.1728,1.4748,0;
Duplicates	CHEMBL101053_p0_t1;CHEMBL101053_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t1.sdf