CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104673_p7 (4856)

Formula C₁₆H₁₈F₃N₂S

MW 327.39

InChIKey JJAUMTXFZLAGOI-LOZAPBSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

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 4.48

logP 3.6645

PSA 55.76

MR 85.1471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.07481

PM7_Total_Energy_ev -4148.42293

PM7_Electronic_Energy_ev -27563.96351

PM7_Dipole_Debye 20.29258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.387

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 330.16

PM7_COSMO_Volue_cubic_ang 381.26

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 11.387

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -7.74

PM7_Electronigativity_ev 7.74

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 8.213271181793255

OPENEYE_Name [2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C[NH+](C)C)Sc2ccc(cc2N)C(F)(F)F

Canonical_SMILES C[NH+](Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F)C

InChI 1/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3/p+1/fC16H18F3N2S/h21H/q+1

InChI_3D 1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,5,4,6,7,15,9,8,10,11,12,16,19,20,21,17,18,22/E:(1,2)(17,18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+FFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;s7;d5s9;s6d10;;;s9;s8;s10;s13s14s15;s16;s16;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;-3.4731,5.7656,0;-.0074,5.7681,0;2.6025,2.4976,0;-2.9731,6.6316,0;-3.9731,4.8996,0;-4.3391,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;

Duplicates CHEMBL104673_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.sdf

Formula	C₁₆H₁₈F₃N₂S
MW	327.39
InChIKey	JJAUMTXFZLAGOI-LOZAPBSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
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	4.48
logP	3.6645
PSA	55.76
MR	85.1471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.07481
PM7_Total_Energy_ev	-4148.42293
PM7_Electronic_Energy_ev	-27563.96351
PM7_Dipole_Debye	20.29258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.387
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	330.16
PM7_COSMO_Volue_cubic_ang	381.26
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	11.387
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-7.74
PM7_Electronigativity_ev	7.74
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	8.213271181793255
OPENEYE_Name	[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C[NH+](C)C)Sc2ccc(cc2N)C(F)(F)F
Canonical_SMILES	C[NH+](Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F)C
InChI	1/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3/p+1/fC16H18F3N2S/h21H/q+1
InChI_3D	1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,5,4,6,7,15,9,8,10,11,12,16,19,20,21,17,18,22/E:(1,2)(17,18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+FFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;s7;d5s9;s6d10;;;s9;s8;s10;s13s14s15;s16;s16;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;-3.4731,5.7656,0;-.0074,5.7681,0;2.6025,2.4976,0;-2.9731,6.6316,0;-3.9731,4.8996,0;-4.3391,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;
Duplicates	CHEMBL104673_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p7.sdf