CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199334_m2 (2542292)

Formula C₂₃H₁₇F₃N₂

MW 378.4

InChIKey VBBQRCKGQGCRTD-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 7.0456

PSA 24.92

MR 106.691

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.97793

PM7_Total_Energy_ev -4823.69301

PM7_Electronic_Energy_ev -35228.69591

PM7_Dipole_Debye 4.38842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 386.98

PM7_COSMO_Volue_cubic_ang 430.48

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.218250764101139

OPENEYE_Name ~{N}-(p-tolyl)-2-[3-(trifluoromethyl)phenyl]quinolin-4-amine

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F

InChI 1/C23H17F3N2/c1-15-9-11-18(12-10-15)27-22-14-21(28-20-8-3-2-7-19(20)22)16-5-4-6-17(13-16)23(24,25)26/h2-14H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H17F3N2/c1-15-9-11-18(12-10-15)27-22-14-21(28-20-8-3-2-7-19(20)22)16-5-4-6-17(13-16)23(24,25)26/h2-14H,1H3,(H,27,28)

AuxInfo 1/1/N:22,1,2,3,5,6,4,9,7,8,10,11,12,13,16,15,17,19,14,18,21,20,23,26,27,28,25,24/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;d4;s5d12;s7d8;d6s12;d9s14;s10d11;d13s14;s13s15;s16;s17;s18d21;s19s20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s25;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;6.0974,1.4848,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;6.9615,.9815,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2186,.4908,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5199334_m2;CHEMBL5222567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.sdf

Formula	C₂₃H₁₇F₃N₂
MW	378.4
InChIKey	VBBQRCKGQGCRTD-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	7.0456
PSA	24.92
MR	106.691
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.97793
PM7_Total_Energy_ev	-4823.69301
PM7_Electronic_Energy_ev	-35228.69591
PM7_Dipole_Debye	4.38842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	386.98
PM7_COSMO_Volue_cubic_ang	430.48
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.218250764101139
OPENEYE_Name	~{N}-(p-tolyl)-2-[3-(trifluoromethyl)phenyl]quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F
InChI	1/C23H17F3N2/c1-15-9-11-18(12-10-15)27-22-14-21(28-20-8-3-2-7-19(20)22)16-5-4-6-17(13-16)23(24,25)26/h2-14H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H17F3N2/c1-15-9-11-18(12-10-15)27-22-14-21(28-20-8-3-2-7-19(20)22)16-5-4-6-17(13-16)23(24,25)26/h2-14H,1H3,(H,27,28)
AuxInfo	1/1/N:22,1,2,3,5,6,4,9,7,8,10,11,12,13,16,15,17,19,14,18,21,20,23,26,27,28,25,24/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;d4;s5d12;s7d8;d6s12;d9s14;s10d11;d13s14;s13s15;s16;s17;s18d21;s19s20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s25;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;6.0974,1.4848,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;6.9615,.9815,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2186,.4908,0;3.9121,-.2597,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5199334_m2;CHEMBL5222567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199334_m2.sdf