CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110751_s0_p7_t0 (11636)

Formula C₁₅H₁₅F₃N₃O

MW 310.3

InChIKey RAWMCGGSGFCUAK-DFJJJAQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 2.0328

PSA 53.82

MR 84.7067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.47257

PM7_Total_Energy_ev -4257.53196

PM7_Electronic_Energy_ev -27167.04506

PM7_Dipole_Debye 18.16538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.291

PM7_LUMO_Energy_ev -8.727

PM7_COSMO_Area_square_ang 299.13

PM7_COSMO_Volue_cubic_ang 335.74

PM7_Electron_Affinity_ev 8.727

PM7_Ionization_Energy_ev 12.291

PM7_Energy_Gap_ev 3.564

PM7_Global_Hardness_ev 1.782

PM7_Global_Softness_ev 0.5611672278338945

PM7_Chemical_Potential_ev -10.509

PM7_Electronigativity_ev 10.509

PM7_Back_Donation_Energy_ev -0.4455

PM7_Electrophilicity_ev 30.987396464646466

OPENEYE_Name 2,2,2-trifluoro-~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]acetamide

SMILES c1cc2c(c(c1)NC(=O)C(F)(F)F)CCCC2[C+]3C=NC=N3

Canonical_SMILES O=C(C(F)(F)F)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1

InChI 1/C15H12F3N3O/c16-15(17,18)14(22)21-12-6-2-3-9-10(12)4-1-5-11(9)13-7-19-8-20-13/h2-3,6-8,11H,1,4-5H2/p+1/fC15H13F3N3O/h21H/q+1

InChI_3D 1S/C15H14F3N3O/c16-15(17,18)14(22)21-12-6-2-3-9-10(12)4-1-5-11(9)13-7-19-8-20-13/h2-3,6-8,11,13H,1,4-5H2,(H,21,22)/t11-,13+/m0/s1

AuxInfo 1/5/N:12,1,2,11,13,3,7,8,4,5,14,6,9,10,15,20,21,22,17,16,18,19/E:(16,17,18)/F:m/E:m/CRV:13+1,22-1/rA:35cCCCCCCCCC+CCCCCCNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;s10;d8s9;d7s8;s6s10;d10;s15;s15;s15;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-4.4437,.5386,0;-3.4386,.5698,0;-4.9783,1.3904,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;;1.3131,.9519,0;-.3065,.9519,0;-6.0389,3.0831,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-6.5707,3.93,0;.5007,1.5426,0;1.0014,0,0;-5.0395,3.1203,0;-6.5063,2.1991,0;-7.4175,3.3982,0;-5.7238,4.4618,0;-7.1025,4.7769,0;-4.6789,.0973,0;-3.1729,.1463,0;-5.4779,1.3727,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-4.8058,3.5623,0;

Duplicates CHEMBL110751_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.sdf

Formula	C₁₅H₁₅F₃N₃O
MW	310.3
InChIKey	RAWMCGGSGFCUAK-DFJJJAQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	2.0328
PSA	53.82
MR	84.7067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.47257
PM7_Total_Energy_ev	-4257.53196
PM7_Electronic_Energy_ev	-27167.04506
PM7_Dipole_Debye	18.16538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.291
PM7_LUMO_Energy_ev	-8.727
PM7_COSMO_Area_square_ang	299.13
PM7_COSMO_Volue_cubic_ang	335.74
PM7_Electron_Affinity_ev	8.727
PM7_Ionization_Energy_ev	12.291
PM7_Energy_Gap_ev	3.564
PM7_Global_Hardness_ev	1.782
PM7_Global_Softness_ev	0.5611672278338945
PM7_Chemical_Potential_ev	-10.509
PM7_Electronigativity_ev	10.509
PM7_Back_Donation_Energy_ev	-0.4455
PM7_Electrophilicity_ev	30.987396464646466
OPENEYE_Name	2,2,2-trifluoro-~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]acetamide
SMILES	c1cc2c(c(c1)NC(=O)C(F)(F)F)CCCC2[C+]3C=NC=N3
Canonical_SMILES	O=C(C(F)(F)F)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1
InChI	1/C15H12F3N3O/c16-15(17,18)14(22)21-12-6-2-3-9-10(12)4-1-5-11(9)13-7-19-8-20-13/h2-3,6-8,11H,1,4-5H2/p+1/fC15H13F3N3O/h21H/q+1
InChI_3D	1S/C15H14F3N3O/c16-15(17,18)14(22)21-12-6-2-3-9-10(12)4-1-5-11(9)13-7-19-8-20-13/h2-3,6-8,11,13H,1,4-5H2,(H,21,22)/t11-,13+/m0/s1
AuxInfo	1/5/N:12,1,2,11,13,3,7,8,4,5,14,6,9,10,15,20,21,22,17,16,18,19/E:(16,17,18)/F:m/E:m/CRV:13+1,22-1/rA:35cCCCCCCCCC+CCCCCCNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;s10;d8s9;d7s8;s6s10;d10;s15;s15;s15;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-4.4437,.5386,0;-3.4386,.5698,0;-4.9783,1.3904,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;;1.3131,.9519,0;-.3065,.9519,0;-6.0389,3.0831,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-6.5707,3.93,0;.5007,1.5426,0;1.0014,0,0;-5.0395,3.1203,0;-6.5063,2.1991,0;-7.4175,3.3982,0;-5.7238,4.4618,0;-7.1025,4.7769,0;-4.6789,.0973,0;-3.1729,.1463,0;-5.4779,1.3727,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-4.8058,3.5623,0;
Duplicates	CHEMBL110751_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110751_s0_p7_t0.sdf