CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111048 (11977)

Formula C₁₅H₁₇F₃N₄O

MW 326.33

InChIKey ZMKALCJUVZTECP-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.95908

PSA 69.44

MR 80.2054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.26197

PM7_Total_Energy_ev -4508.09175

PM7_Electronic_Energy_ev -30209.0689

PM7_Dipole_Debye 7.65188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 328.17

PM7_COSMO_Volue_cubic_ang 376.77

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.8478398969560583

OPENEYE_Name 1-cyano-2-cyclopentyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]guanidine

SMILES C(#N)NC(=NC1CCCC1)Nc2cc(cc(c2)OC)C(F)(F)F

Canonical_SMILES N#CN/C(=NC1CCCC1)/Nc1cc(OC)cc(c1)C(F)(F)F

InChI 1/C15H17F3N4O/c1-23-13-7-10(15(16,17)18)6-12(8-13)22-14(20-9-19)21-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,20,21,22)/f/h20,22H

InChI_3D 1S/C15H17F3N4O/c1-23-13-7-10(15(16,17)18)6-12(8-13)22-14(20-9-19)21-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,20,21,22)

AuxInfo 1/1/N:14,9,10,11,12,2,3,4,1,5,13,6,7,8,15,21,22,23,16,18,17,19,20/E:(2,3)(4,5)(16,17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s9;s9;s10;s11s12;;s5;t1;w8s13;s1s8;s6s8;s7s14;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s18;s19;/rC:4.3316,.4925,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;4.1198,3.9854,0;5.0725,3.6761,0;3.5295,3.1765,0;5.0708,2.6716,0;4.1178,2.3678,0;-.866,3.5104,0;-1.7328,-.0038,0;5.1983,.9912,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3235,4.4421,0;3.6872,4.236,0;5.5697,3.6233,0;5.1767,4.1651,0;3.1584,3.5115,0;3.1579,2.842,0;5.1727,2.1821,0;5.5682,2.7224,0;4.3196,1.9103,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4641,-.5063,0;1.7321,-.5038,0;

Duplicates CHEMBL111048

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.sdf

Formula	C₁₅H₁₇F₃N₄O
MW	326.33
InChIKey	ZMKALCJUVZTECP-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.95908
PSA	69.44
MR	80.2054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.26197
PM7_Total_Energy_ev	-4508.09175
PM7_Electronic_Energy_ev	-30209.0689
PM7_Dipole_Debye	7.65188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	328.17
PM7_COSMO_Volue_cubic_ang	376.77
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.8478398969560583
OPENEYE_Name	1-cyano-2-cyclopentyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]guanidine
SMILES	C(#N)NC(=NC1CCCC1)Nc2cc(cc(c2)OC)C(F)(F)F
Canonical_SMILES	N#CN/C(=NC1CCCC1)/Nc1cc(OC)cc(c1)C(F)(F)F
InChI	1/C15H17F3N4O/c1-23-13-7-10(15(16,17)18)6-12(8-13)22-14(20-9-19)21-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,20,21,22)/f/h20,22H
InChI_3D	1S/C15H17F3N4O/c1-23-13-7-10(15(16,17)18)6-12(8-13)22-14(20-9-19)21-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,20,21,22)
AuxInfo	1/1/N:14,9,10,11,12,2,3,4,1,5,13,6,7,8,15,21,22,23,16,18,17,19,20/E:(2,3)(4,5)(16,17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s9;s9;s10;s11s12;;s5;t1;w8s13;s1s8;s6s8;s7s14;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s18;s19;/rC:4.3316,.4925,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;4.1198,3.9854,0;5.0725,3.6761,0;3.5295,3.1765,0;5.0708,2.6716,0;4.1178,2.3678,0;-.866,3.5104,0;-1.7328,-.0038,0;5.1983,.9912,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3235,4.4421,0;3.6872,4.236,0;5.5697,3.6233,0;5.1767,4.1651,0;3.1584,3.5115,0;3.1579,2.842,0;5.1727,2.1821,0;5.5682,2.7224,0;4.3196,1.9103,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4641,-.5063,0;1.7321,-.5038,0;
Duplicates	CHEMBL111048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111048.sdf