CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104892 (5082)

Formula C₁₇H₁₂F₃N₃O

MW 331.3

InChIKey LQWWEIQNCBMVAL-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 5.0436

PSA 54.02

MR 85.4664

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.72062

PM7_Total_Energy_ev -4501.20124

PM7_Electronic_Energy_ev -27969.06041

PM7_Dipole_Debye 3.15494

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 330.17

PM7_COSMO_Volue_cubic_ang 359.28

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.515191957763315

OPENEYE_Name 1-(5-isoquinolyl)-3-[4-(trifluoromethyl)phenyl]urea

SMILES c1cc2cnccc2c(c1)NC(=O)Nc3ccc(cc3)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)Nc1ccc(cc1)C(F)(F)F

InChI 1/C17H12F3N3O/c18-17(19,20)12-4-6-13(7-5-12)22-16(24)23-15-3-1-2-11-10-21-9-8-14(11)15/h1-10H,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C17H12F3N3O/c18-17(19,20)12-4-6-13(7-5-12)22-16(24)23-15-3-1-2-11-10-21-9-8-14(11)15/h1-10H,(H2,22,23,24)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,10,11,13,14,12,15,16,17,22,23,24,18,19,20,21/E:(4,5)(6,7)(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;s6d7;d5s12;;s13;s9d10;s14s16;s15s16;d16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.733,-5.0098,0;-2.6021,-3.5082,0;;-.863,-4.5063,0;-1.7321,-3.0047,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5981,-4.5082,0;-.8581,-3.5011,0;.8707,-.4993,0;.0063,-2.0002,0;-3.4636,-5.0091,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.9645,-4.1436,0;-2.9627,-5.8746,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.7332,-5.5098,0;-3.0357,-3.2593,0;-.4326,-.2506,0;-.4305,-4.7571,0;-1.7341,-2.5047,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.4406,-3.2498,0;1.305,-1.7488,0;

Duplicates CHEMBL104892

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.sdf

Formula	C₁₇H₁₂F₃N₃O
MW	331.3
InChIKey	LQWWEIQNCBMVAL-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	5.0436
PSA	54.02
MR	85.4664
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.72062
PM7_Total_Energy_ev	-4501.20124
PM7_Electronic_Energy_ev	-27969.06041
PM7_Dipole_Debye	3.15494
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	330.17
PM7_COSMO_Volue_cubic_ang	359.28
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.515191957763315
OPENEYE_Name	1-(5-isoquinolyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)Nc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)Nc1ccc(cc1)C(F)(F)F
InChI	1/C17H12F3N3O/c18-17(19,20)12-4-6-13(7-5-12)22-16(24)23-15-3-1-2-11-10-21-9-8-14(11)15/h1-10H,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C17H12F3N3O/c18-17(19,20)12-4-6-13(7-5-12)22-16(24)23-15-3-1-2-11-10-21-9-8-14(11)15/h1-10H,(H2,22,23,24)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,10,11,13,14,12,15,16,17,22,23,24,18,19,20,21/E:(4,5)(6,7)(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;s6d7;d5s12;;s13;s9d10;s14s16;s15s16;d16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.733,-5.0098,0;-2.6021,-3.5082,0;;-.863,-4.5063,0;-1.7321,-3.0047,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5981,-4.5082,0;-.8581,-3.5011,0;.8707,-.4993,0;.0063,-2.0002,0;-3.4636,-5.0091,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.9645,-4.1436,0;-2.9627,-5.8746,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.7332,-5.5098,0;-3.0357,-3.2593,0;-.4326,-.2506,0;-.4305,-4.7571,0;-1.7341,-2.5047,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.4406,-3.2498,0;1.305,-1.7488,0;
Duplicates	CHEMBL104892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104892.sdf