CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38614_s0 (12410)

Formula C₁₅H₁₄ClF₄N₃O

MW 363.75

InChIKey GJEREQYJIQASAW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.7867

PSA 47.04

MR 82.1487

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.63201

PM7_Total_Energy_ev -5015.2628

PM7_Electronic_Energy_ev -30560.58787

PM7_Dipole_Debye 3.47413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 352.03

PM7_COSMO_Volue_cubic_ang 382.77

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 3.142894064852345

OPENEYE_Name 5-chloro-6-[(1~{R})-1-fluoroethyl]-~{N}-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

SMILES c1cc(ccc1CCNc2c(c(ncn2)C(C)F)Cl)OC(F)(F)F

Canonical_SMILES C[C@H](c1ncnc(c1Cl)NCCc1ccc(cc1)OC(F)(F)F)F

InChI 1/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/t9-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,12,13,5,14,6,7,8,9,10,15,24,20,21,22,23,18,16,17,19/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNOFFFFClHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d8;s8;;s6;s12;s9s11;;d5s9;s5d10;s10s13;s7s15;s14;s15;s15;s15;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s18;/rC:4.3301,-2.4951,0;3.4626,-3.9976,0;5.2006,-2.9977,0;4.3331,-4.5002,0;1.7348,1.0051,0;3.4655,-2.9976,0;5.2065,-4.0028,0;;0,1.0051,0;.8674,-.4976,0;-1.7349,2.0001,0;2.5995,-2.4976,0;1.7334,-1.9976,0;-.8675,1.5026,0;7.5881,-4.3778,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;6.7221,-4.8778,0;-.37,2.3701,0;7.0881,-3.5118,0;8.0881,-5.2438,0;8.4541,-3.8778,0;-.8653,-.5012,0;4.3293,-1.9951,0;3.0292,-4.247,0;5.6329,-2.7464,0;4.3316,-5.0002,0;2.1685,1.2538,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;2.3494,-2.9306,0;2.8495,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.1162,1.0689,0;.4344,-1.7476,0;

Duplicates ChEBI38614_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.sdf

Formula	C₁₅H₁₄ClF₄N₃O
MW	363.75
InChIKey	GJEREQYJIQASAW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.7867
PSA	47.04
MR	82.1487
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.63201
PM7_Total_Energy_ev	-5015.2628
PM7_Electronic_Energy_ev	-30560.58787
PM7_Dipole_Debye	3.47413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	352.03
PM7_COSMO_Volue_cubic_ang	382.77
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	3.142894064852345
OPENEYE_Name	5-chloro-6-[(1~{R})-1-fluoroethyl]-~{N}-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILES	c1cc(ccc1CCNc2c(c(ncn2)C(C)F)Cl)OC(F)(F)F
Canonical_SMILES	C[C@H](c1ncnc(c1Cl)NCCc1ccc(cc1)OC(F)(F)F)F
InChI	1/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/t9-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,13,5,14,6,7,8,9,10,15,24,20,21,22,23,18,16,17,19/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNOFFFFClHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d8;s8;;s6;s12;s9s11;;d5s9;s5d10;s10s13;s7s15;s14;s15;s15;s15;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s18;/rC:4.3301,-2.4951,0;3.4626,-3.9976,0;5.2006,-2.9977,0;4.3331,-4.5002,0;1.7348,1.0051,0;3.4655,-2.9976,0;5.2065,-4.0028,0;;0,1.0051,0;.8674,-.4976,0;-1.7349,2.0001,0;2.5995,-2.4976,0;1.7334,-1.9976,0;-.8675,1.5026,0;7.5881,-4.3778,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;6.7221,-4.8778,0;-.37,2.3701,0;7.0881,-3.5118,0;8.0881,-5.2438,0;8.4541,-3.8778,0;-.8653,-.5012,0;4.3293,-1.9951,0;3.0292,-4.247,0;5.6329,-2.7464,0;4.3316,-5.0002,0;2.1685,1.2538,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;2.3494,-2.9306,0;2.8495,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.1162,1.0689,0;.4344,-1.7476,0;
Duplicates	ChEBI38614_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38614_s0.sdf