CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100218_p0_t1 (243)

Formula C₁₇H₁₉FN₅O

MW 328.37

InChIKey BNZSXIWZZUGARM-ZEZMXDPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

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 2.45

logP 2.1423

PSA 67.49

MR 93.8214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.13394

PM7_Total_Energy_ev -4028.67589

PM7_Electronic_Energy_ev -30278.38468

PM7_Dipole_Debye 19.18213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -4.108

PM7_COSMO_Area_square_ang 336.57

PM7_COSMO_Volue_cubic_ang 376.59

PM7_Electron_Affinity_ev 4.108

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.893

PM7_Electronigativity_ev 7.893

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 8.229781902245707

OPENEYE_Name (12~{S})-4-(2-fluorophenyl)-12-isopropyl-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)C(C)C)F

Canonical_SMILES Fc1ccccc1c1nn2c(n1)c1C[N@H+](CCc1[nH]c2=O)C(C)C

InChI 1/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/p+1/fC17H19FN5O/h19,22H/q+1

InChI_3D 1S/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,12,17,5,9,6,10,7,8,11,24,21,18,19,22,20,23/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;;s15s16;s7d8;d7;s8s11s19;s10s11;s12s14s17;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s22;/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;-1.8984,1.6829,0;-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;-2.6195,.0306,0;-2.7951,1.0151,0;-3.1995,.4351,0;-2.3906,1.5951,0;-1.9861,2.1751,0;-1.4061,1.7706,0;-1.6351,.2062,0;2.6037,-.9989,0;-.1728,1.4748,0;

Duplicates CHEMBL100218_p0_t1;CHEMBL100218_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.sdf

Formula	C₁₇H₁₉FN₅O
MW	328.37
InChIKey	BNZSXIWZZUGARM-ZEZMXDPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
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	2.45
logP	2.1423
PSA	67.49
MR	93.8214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.13394
PM7_Total_Energy_ev	-4028.67589
PM7_Electronic_Energy_ev	-30278.38468
PM7_Dipole_Debye	19.18213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-4.108
PM7_COSMO_Area_square_ang	336.57
PM7_COSMO_Volue_cubic_ang	376.59
PM7_Electron_Affinity_ev	4.108
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.893
PM7_Electronigativity_ev	7.893
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	8.229781902245707
OPENEYE_Name	(12~{S})-4-(2-fluorophenyl)-12-isopropyl-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)C(C)C)F
Canonical_SMILES	Fc1ccccc1c1nn2c(n1)c1C[N@H+](CCc1[nH]c2=O)C(C)C
InChI	1/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/p+1/fC17H19FN5O/h19,22H/q+1
InChI_3D	1S/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,12,17,5,9,6,10,7,8,11,24,21,18,19,22,20,23/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;;s15s16;s7d8;d7;s8s11s19;s10s11;s12s14s17;d11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s22;/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;-1.8984,1.6829,0;-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;-2.6195,.0306,0;-2.7951,1.0151,0;-3.1995,.4351,0;-2.3906,1.5951,0;-1.9861,2.1751,0;-1.4061,1.7706,0;-1.6351,.2062,0;2.6037,-.9989,0;-.1728,1.4748,0;
Duplicates	CHEMBL100218_p0_t1;CHEMBL100218_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t1.sdf