CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106929_p7 (7355)

Formula C₁₀H₁₈F₃N₂

MW 223.27

InChIKey PZGNHZIXEYPIPG-RTZXYXLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.2248

PSA 49.87

MR 58.9421

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.27326

PM7_Total_Energy_ev -3235.49145

PM7_Electronic_Energy_ev -18643.7987

PM7_Dipole_Debye 11.11467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.793

PM7_LUMO_Energy_ev -4.814

PM7_COSMO_Area_square_ang 250.74

PM7_COSMO_Volue_cubic_ang 266.26

PM7_Electron_Affinity_ev 4.814

PM7_Ionization_Energy_ev 13.793

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -9.3035

PM7_Electronigativity_ev 9.3035

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 9.639727391691725

OPENEYE_Name (2~{R},3~{R})-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2~{H}-pyrrol-1-ium-5-amine

SMILES C1(=[NH+]C(C(C1)C(F)(F)F)CCCCC)N

Canonical_SMILES CCCCC[C@H]1[NH]=C(C[C@H]1C(F)(F)F)N

InChI 1/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/p+1/fC10H18F3N2/h15H,14H2/q+1

InChI_3D 1S/C10H18F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8,15H,2-6,14H2,1H3/t7-,8-/m1/s1

AuxInfo 1/1/N:5,7,9,8,6,2,3,4,1,10,13,14,15,12,11/E:(11,12,13)/F:m/E:m/rA:33cCCCCCCCCCCN+NFFFHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;s3;d1s4;s1;s10;s10;s10;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8116,-1.8456,0;-.1773,-1.6349,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-1.6291,.9257,0;-1.3618,1.7495,0;.5,2.0426,0;

Duplicates CHEMBL106929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.sdf

Formula	C₁₀H₁₈F₃N₂
MW	223.27
InChIKey	PZGNHZIXEYPIPG-RTZXYXLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.2248
PSA	49.87
MR	58.9421
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.27326
PM7_Total_Energy_ev	-3235.49145
PM7_Electronic_Energy_ev	-18643.7987
PM7_Dipole_Debye	11.11467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.793
PM7_LUMO_Energy_ev	-4.814
PM7_COSMO_Area_square_ang	250.74
PM7_COSMO_Volue_cubic_ang	266.26
PM7_Electron_Affinity_ev	4.814
PM7_Ionization_Energy_ev	13.793
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-9.3035
PM7_Electronigativity_ev	9.3035
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	9.639727391691725
OPENEYE_Name	(2~{R},3~{R})-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2~{H}-pyrrol-1-ium-5-amine
SMILES	C1(=[NH+]C(C(C1)C(F)(F)F)CCCCC)N
Canonical_SMILES	CCCCC[C@H]1[NH]=C(C[C@H]1C(F)(F)F)N
InChI	1/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/p+1/fC10H18F3N2/h15H,14H2/q+1
InChI_3D	1S/C10H18F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8,15H,2-6,14H2,1H3/t7-,8-/m1/s1
AuxInfo	1/1/N:5,7,9,8,6,2,3,4,1,10,13,14,15,12,11/E:(11,12,13)/F:m/E:m/rA:33cCCCCCCCCCCN+NFFFHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;s3;d1s4;s1;s10;s10;s10;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8116,-1.8456,0;-.1773,-1.6349,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-1.6291,.9257,0;-1.3618,1.7495,0;.5,2.0426,0;
Duplicates	CHEMBL106929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p7.sdf