CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104701_m2_s0_p0_t0 (4893)

Formula C₁₈H₁₈F₃N₆O₂

MW 407.38

InChIKey ZBHWUJHRNALJSZ-QEEWTRONNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.8753

PSA 99.07

MR 100.419

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.44079

PM7_Total_Energy_ev -5546.78632

PM7_Electronic_Energy_ev -37802.90037

PM7_Dipole_Debye 15.63762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev -5.699

PM7_COSMO_Area_square_ang 413.3

PM7_COSMO_Volue_cubic_ang 449.57

PM7_Electron_Affinity_ev 5.699

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 4.627

PM7_Global_Hardness_ev 2.3135

PM7_Global_Softness_ev 0.4322455154527772

PM7_Chemical_Potential_ev -8.0125

PM7_Electronigativity_ev 8.0125

PM7_Back_Donation_Energy_ev -0.578375

PM7_Electrophilicity_ev 13.875114815215042

OPENEYE_Name 1-hydroxy-3-[(~{E})-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-1-ium-2-yl]methoxy]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=NNC(=N)NO)OCC2=[N+](C3=CC=C(C=N3=C2)C(F)(F)F)C

Canonical_SMILES ONC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C(F)(F)F

InChI 1/C18H18F3N6O2/c1-26-14(10-27-9-13(18(19,20)21)4-7-16(26)27)11-29-15-5-2-12(3-6-15)8-23-24-17(22)25-28/h2-10,28H,11H2,1H3,(H3,22,24,25)/q+1/f/h22,24-25H

InChI_3D 1S/C18H18F3N6O2/c1-26-14(10-27-9-13(18(19,20)21)4-7-16(26)27)11-29-15-5-2-12(3-6-15)8-23-24-17(22)25-28/h2-10,28H,11H2,1H3,(H3,22,24,25)/b23-8+

AuxInfo 1/1/N:16,1,2,7,3,4,8,14,9,10,17,5,11,13,6,12,15,18,27,28,29,19,20,23,24,22,21,25,26/E:(2,3)(5,6)(19,20,21)/F:m/E:m/CRV:26+1,27.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;;;s13;s11;w15;w14;d9d10s12;s12d13s16;s15s20;s15;s24;s6s17;s18;s18;s18;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s19;s23;s24;s25;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;3.0029,1.262,0;4.2858,-.5035,0;-.8653,-1.507,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;10.2913,-5.7084,0;11.2913,-5.7083,0;5.2858,-.5035,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;10.0413,-6.1414,0;11.5413,-6.1413,0;

Duplicates CHEMBL104701_m2_s0_p0_t0;CHEMBL1626598_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.sdf

Formula	C₁₈H₁₈F₃N₆O₂
MW	407.38
InChIKey	ZBHWUJHRNALJSZ-QEEWTRONNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.8753
PSA	99.07
MR	100.419
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.44079
PM7_Total_Energy_ev	-5546.78632
PM7_Electronic_Energy_ev	-37802.90037
PM7_Dipole_Debye	15.63762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	-5.699
PM7_COSMO_Area_square_ang	413.3
PM7_COSMO_Volue_cubic_ang	449.57
PM7_Electron_Affinity_ev	5.699
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	4.627
PM7_Global_Hardness_ev	2.3135
PM7_Global_Softness_ev	0.4322455154527772
PM7_Chemical_Potential_ev	-8.0125
PM7_Electronigativity_ev	8.0125
PM7_Back_Donation_Energy_ev	-0.578375
PM7_Electrophilicity_ev	13.875114815215042
OPENEYE_Name	1-hydroxy-3-[(~{E})-[4-[[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-1-ium-2-yl]methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=N)NO)OCC2=[N+](C3=CC=C(C=N3=C2)C(F)(F)F)C
Canonical_SMILES	ONC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C(F)(F)F
InChI	1/C18H18F3N6O2/c1-26-14(10-27-9-13(18(19,20)21)4-7-16(26)27)11-29-15-5-2-12(3-6-15)8-23-24-17(22)25-28/h2-10,28H,11H2,1H3,(H3,22,24,25)/q+1/f/h22,24-25H
InChI_3D	1S/C18H18F3N6O2/c1-26-14(10-27-9-13(18(19,20)21)4-7-16(26)27)11-29-15-5-2-12(3-6-15)8-23-24-17(22)25-28/h2-10,28H,11H2,1H3,(H3,22,24,25)/b23-8+
AuxInfo	1/1/N:16,1,2,7,3,4,8,14,9,10,17,5,11,13,6,12,15,18,27,28,29,19,20,23,24,22,21,25,26/E:(2,3)(5,6)(19,20,21)/F:m/E:m/CRV:26+1,27.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;;;s13;s11;w15;w14;d9d10s12;s12d13s16;s15s20;s15;s24;s6s17;s18;s18;s18;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s19;s23;s24;s25;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;3.0029,1.262,0;4.2858,-.5035,0;-.8653,-1.507,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;10.2913,-5.7084,0;11.2913,-5.7083,0;5.2858,-.5035,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;10.0413,-6.1414,0;11.5413,-6.1413,0;
Duplicates	CHEMBL104701_m2_s0_p0_t0;CHEMBL1626598_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104701_m2_s0_p0_t0.sdf