CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196195 (2538947)

Formula C₂₄H₁₈F₃N₅

MW 433.44

InChIKey HKHVSDQNMUSJBV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 6.07788

PSA 77.39

MR 115.3

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.00804

PM7_Total_Energy_ev -5517.13804

PM7_Electronic_Energy_ev -44394.99854

PM7_Dipole_Debye 3.3947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 416.64

PM7_COSMO_Volue_cubic_ang 487.88

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.432461573363116

OPENEYE_Name (1~{R})-1-[[3-(4-pyridyl)-6-(trifluoromethyl)-1~{H}-indazol-5-yl]amino]tetralin-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)CCCC2Nc3cc4c(cc3C(F)(F)F)[nH]nc4c5ccncc5

Canonical_SMILES N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(cc1C(F)(F)F)[nH]nc2c1ccncc1

InChI 1/C24H18F3N5/c25-24(26,27)19-12-21-18(23(32-31-21)15-6-8-29-9-7-15)11-22(19)30-20-3-1-2-16-10-14(13-28)4-5-17(16)20/h4-12,20,30H,1-3H2,(H,31,32)/f/h31H

InChI_3D 1S/C24H18F3N5/c25-24(26,27)19-12-21-18(23(32-31-21)15-6-8-29-9-7-15)11-22(19)30-20-3-1-2-16-10-14(13-28)4-5-17(16)20/h4-12,20,30H,1-3H2,(H,31,32)/t20-/m1/s1

AuxInfo 1/1/N:21,20,22,2,3,4,5,9,10,6,7,8,1,11,13,15,14,12,16,23,17,18,19,24,30,31,32,25,26,29,28,27/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d4;s5;s1s2d6;d7;s4d5;s3;s6d14;s8;d8s12;s7d16;s12s13;s15;s20;s21;s14s22;s16;t1;s9d10;d19;s17s27;s18s23;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s28;s29;/rC:-4.811,-1.556,0;-3.1781,-.9618,0;-2.1873,-1.133,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-3.4838,-2.6707,0;.868,-.4979,0;.868,1.5137,0;4.2921,-2.4248,0;2.642,-2.9609,0;-3.8264,-1.7306,0;1.736,-.0013,0;3.0028,-1.2637,0;-1.8511,-2.0807,0;-2.4984,-2.8504,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3126,0;-2.1574,-3.7905,0;-1.1685,-3.9689,0;-.5212,-3.1992,0;-.8629,-2.2512,0;-1.5181,1.8764,0;-5.7957,-1.3814,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.0156,1.0089,0;-1.0206,2.7439,0;-2.3856,2.3739,0;-3.3493,-.492,0;-1.8649,-.7508,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-3.8062,-3.0528,0;.8677,-.9979,0;.868,2.0137,0;4.7815,-2.5273,0;2.3063,-3.3314,0;-2.1589,-4.2905,0;-2.65,-3.8763,0;-.736,-4.2198,0;-1.341,-4.4382,0;-.0876,-2.9503,0;-.2005,-3.5828,0;-.3704,-2.1648,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5196195

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.sdf

Formula	C₂₄H₁₈F₃N₅
MW	433.44
InChIKey	HKHVSDQNMUSJBV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	6.07788
PSA	77.39
MR	115.3
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.00804
PM7_Total_Energy_ev	-5517.13804
PM7_Electronic_Energy_ev	-44394.99854
PM7_Dipole_Debye	3.3947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	416.64
PM7_COSMO_Volue_cubic_ang	487.88
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.432461573363116
OPENEYE_Name	(1~{R})-1-[[3-(4-pyridyl)-6-(trifluoromethyl)-1~{H}-indazol-5-yl]amino]tetralin-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)CCCC2Nc3cc4c(cc3C(F)(F)F)[nH]nc4c5ccncc5
Canonical_SMILES	N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(cc1C(F)(F)F)[nH]nc2c1ccncc1
InChI	1/C24H18F3N5/c25-24(26,27)19-12-21-18(23(32-31-21)15-6-8-29-9-7-15)11-22(19)30-20-3-1-2-16-10-14(13-28)4-5-17(16)20/h4-12,20,30H,1-3H2,(H,31,32)/f/h31H
InChI_3D	1S/C24H18F3N5/c25-24(26,27)19-12-21-18(23(32-31-21)15-6-8-29-9-7-15)11-22(19)30-20-3-1-2-16-10-14(13-28)4-5-17(16)20/h4-12,20,30H,1-3H2,(H,31,32)/t20-/m1/s1
AuxInfo	1/1/N:21,20,22,2,3,4,5,9,10,6,7,8,1,11,13,15,14,12,16,23,17,18,19,24,30,31,32,25,26,29,28,27/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d4;s5;s1s2d6;d7;s4d5;s3;s6d14;s8;d8s12;s7d16;s12s13;s15;s20;s21;s14s22;s16;t1;s9d10;d19;s17s27;s18s23;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s28;s29;/rC:-4.811,-1.556,0;-3.1781,-.9618,0;-2.1873,-1.133,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-3.4838,-2.6707,0;.868,-.4979,0;.868,1.5137,0;4.2921,-2.4248,0;2.642,-2.9609,0;-3.8264,-1.7306,0;1.736,-.0013,0;3.0028,-1.2637,0;-1.8511,-2.0807,0;-2.4984,-2.8504,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3126,0;-2.1574,-3.7905,0;-1.1685,-3.9689,0;-.5212,-3.1992,0;-.8629,-2.2512,0;-1.5181,1.8764,0;-5.7957,-1.3814,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.0156,1.0089,0;-1.0206,2.7439,0;-2.3856,2.3739,0;-3.3493,-.492,0;-1.8649,-.7508,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-3.8062,-3.0528,0;.8677,-.9979,0;.868,2.0137,0;4.7815,-2.5273,0;2.3063,-3.3314,0;-2.1589,-4.2905,0;-2.65,-3.8763,0;-.736,-4.2198,0;-1.341,-4.4382,0;-.0876,-2.9503,0;-.2005,-3.5828,0;-.3704,-2.1648,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5196195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196195.sdf