CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110080 (10865)

Formula C₂₁H₁₈F₃N₅O₂

MW 429.41

InChIKey ITBNVWBYYQOYPQ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.15276

PSA 113.46

MR 105.8

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.37951

PM7_Total_Energy_ev -5739.44611

PM7_Electronic_Energy_ev -46263.07858

PM7_Dipole_Debye 6.94979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 399.93

PM7_COSMO_Volue_cubic_ang 495.55

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 3.2279545481463936

OPENEYE_Name 1-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3cccc(c3)C(F)(F)F

Canonical_SMILES N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1cccc(c1)C(F)(F)F

InChI 1/C21H18F3N5O2/c1-20(2)18(30)17(15-8-12(10-25)6-7-16(15)31-20)29-19(27-11-26)28-14-5-3-4-13(9-14)21(22,23)24/h3-9,17-18,30H,1-2H3,(H2,27,28,29)/f/h27-28H

InChI_3D 1S/C21H18F3N5O2/c1-20(2)18(30)17(15-8-12(10-25)6-7-16(15)31-20)29-19(27-11-26)28-14-5-3-4-13(9-14)21(22,23)24/h3-9,17-18,30H,1-2H3,(H2,27,28,29)/t17-,18+/m1/s1

AuxInfo 1/1/N:19,20,3,5,6,4,7,8,9,1,2,10,12,13,11,14,16,17,15,18,21,29,30,31,22,23,25,26,24,28,27/E:(1,2)(22,23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;;;s1s4d8;s8;s5d9;d6s9;s7d11;;s11;s16;s17;s18;s18;s12;t1;t2;w15s16;s2s15;s13s15;s14s18;s17;s21;s21;s21;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;s28;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.3467,-2.2708,0;0,1.0057,0;6.9848,-3.0407,0;5.3562,-2.4422,0;.868,1.5138,0;.868,-.4978,0;5.6521,-4.1518,0;;1.736,-.0012,0;6.6425,-3.9804,0;5.0039,-3.3835,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;7.284,-4.7475,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;2.6052,1.5109,0;3.8152,-.9444,0;6.5168,-5.389,0;8.0512,-4.1061,0;7.9255,-5.5147,0;6.5199,-1.8017,0;-.4338,1.2544,0;7.4775,-2.9555,0;5.0372,-2.0572,0;.8678,2.0138,0;.8677,-.9978,0;5.4809,-4.6216,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;

Duplicates CHEMBL110080

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.sdf

Formula	C₂₁H₁₈F₃N₅O₂
MW	429.41
InChIKey	ITBNVWBYYQOYPQ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.15276
PSA	113.46
MR	105.8
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.37951
PM7_Total_Energy_ev	-5739.44611
PM7_Electronic_Energy_ev	-46263.07858
PM7_Dipole_Debye	6.94979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	399.93
PM7_COSMO_Volue_cubic_ang	495.55
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	3.2279545481463936
OPENEYE_Name	1-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3cccc(c3)C(F)(F)F
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1cccc(c1)C(F)(F)F
InChI	1/C21H18F3N5O2/c1-20(2)18(30)17(15-8-12(10-25)6-7-16(15)31-20)29-19(27-11-26)28-14-5-3-4-13(9-14)21(22,23)24/h3-9,17-18,30H,1-2H3,(H2,27,28,29)/f/h27-28H
InChI_3D	1S/C21H18F3N5O2/c1-20(2)18(30)17(15-8-12(10-25)6-7-16(15)31-20)29-19(27-11-26)28-14-5-3-4-13(9-14)21(22,23)24/h3-9,17-18,30H,1-2H3,(H2,27,28,29)/t17-,18+/m1/s1
AuxInfo	1/1/N:19,20,3,5,6,4,7,8,9,1,2,10,12,13,11,14,16,17,15,18,21,29,30,31,22,23,25,26,24,28,27/E:(1,2)(22,23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;;;s1s4d8;s8;s5d9;d6s9;s7d11;;s11;s16;s17;s18;s18;s12;t1;t2;w15s16;s2s15;s13s15;s14s18;s17;s21;s21;s21;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;s28;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.3467,-2.2708,0;0,1.0057,0;6.9848,-3.0407,0;5.3562,-2.4422,0;.868,1.5138,0;.868,-.4978,0;5.6521,-4.1518,0;;1.736,-.0012,0;6.6425,-3.9804,0;5.0039,-3.3835,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;7.284,-4.7475,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;2.6052,1.5109,0;3.8152,-.9444,0;6.5168,-5.389,0;8.0512,-4.1061,0;7.9255,-5.5147,0;6.5199,-1.8017,0;-.4338,1.2544,0;7.4775,-2.9555,0;5.0372,-2.0572,0;.8678,2.0138,0;.8677,-.9978,0;5.4809,-4.6216,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;
Duplicates	CHEMBL110080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110080.sdf