CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197876 (2540782)

Formula C₂₂H₂₀N₆

MW 368.44

InChIKey FTBZYYASIWGXBA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.39758

PSA 82.32

MR 109.55

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.83994

PM7_Total_Energy_ev -4086.4934

PM7_Electronic_Energy_ev -33602.36796

PM7_Dipole_Debye 3.93804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 393.36

PM7_COSMO_Volue_cubic_ang 447.56

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 6.911

PM7_Global_Hardness_ev 3.4555

PM7_Global_Softness_ev 0.2893937201562726

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.863875

PM7_Electrophilicity_ev 2.846716864419042

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

SMILES C(#N)c1ccc2c(c1)CCCC2Nc3ccc4c(c3)c(n[nH]4)c5cnn(c5)C

Canonical_SMILES N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1cnn(c1)C

InChI 1/C22H20N6/c1-28-13-16(12-24-28)22-19-10-17(6-8-21(19)26-27-22)25-20-4-2-3-15-9-14(11-23)5-7-18(15)20/h5-10,12-13,20,25H,2-4H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H20N6/c1-28-13-16(12-24-28)22-19-10-17(6-8-21(19)26-27-22)25-20-4-2-3-15-9-14(11-23)5-7-18(15)20/h5-10,12-13,20,25H,2-4H2,1H3,(H,26,27)/t20-/m1/s1

AuxInfo 1/1/N:22,19,18,20,2,5,3,4,6,7,1,8,9,10,14,12,16,13,11,21,15,17,23,24,28,26,25,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;s1s2d6;s7;s8d9;s3;s6d13;s4d11;s5d7;s11s12;s14;s18;s19;s13s20;;t1;d8;d17;s15s25;s9s22s24;s16s21;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s26;s28;/rC:-4.811,-1.556,0;-3.1781,-.9618,0;-2.1873,-1.133,0;.868,1.5137,0;0,1.0058,0;-3.4838,-2.6706,0;.868,-.4979,0;2.416,-2.0734,0;3.9548,-1.5744,0;-3.8264,-1.7306,0;1.736,-.0013,0;3.0028,-1.2637,0;-1.8511,-2.0807,0;-2.4984,-2.8504,0;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;4.7649,-3.1638,0;-5.7957,-1.3814,0;3.0002,-2.8855,0;3.2858,.5022,0;2.6938,1.3168,0;3.9559,-2.576,0;-.8653,-.5012,0;-3.3493,-.492,0;-1.8649,-.7508,0;.868,2.0137,0;-.4337,1.2545,0;-3.8062,-3.0528,0;.8677,-.9979,0;1.916,-2.0725,0;4.3594,-1.2806,0;-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;5.0588,-2.7592,0;4.4711,-3.5683,0;5.1694,-3.4576,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.sdf

Formula	C₂₂H₂₀N₆
MW	368.44
InChIKey	FTBZYYASIWGXBA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.39758
PSA	82.32
MR	109.55
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.83994
PM7_Total_Energy_ev	-4086.4934
PM7_Electronic_Energy_ev	-33602.36796
PM7_Dipole_Debye	3.93804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	393.36
PM7_COSMO_Volue_cubic_ang	447.56
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	6.911
PM7_Global_Hardness_ev	3.4555
PM7_Global_Softness_ev	0.2893937201562726
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.863875
PM7_Electrophilicity_ev	2.846716864419042
OPENEYE_Name	(1~{R})-1-[[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]amino]tetralin-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)CCCC2Nc3ccc4c(c3)c(n[nH]4)c5cnn(c5)C
Canonical_SMILES	N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2c(c1)c(n[nH]2)c1cnn(c1)C
InChI	1/C22H20N6/c1-28-13-16(12-24-28)22-19-10-17(6-8-21(19)26-27-22)25-20-4-2-3-15-9-14(11-23)5-7-18(15)20/h5-10,12-13,20,25H,2-4H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H20N6/c1-28-13-16(12-24-28)22-19-10-17(6-8-21(19)26-27-22)25-20-4-2-3-15-9-14(11-23)5-7-18(15)20/h5-10,12-13,20,25H,2-4H2,1H3,(H,26,27)/t20-/m1/s1
AuxInfo	1/1/N:22,19,18,20,2,5,3,4,6,7,1,8,9,10,14,12,16,13,11,21,15,17,23,24,28,26,25,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;s1s2d6;s7;s8d9;s3;s6d13;s4d11;s5d7;s11s12;s14;s18;s19;s13s20;;t1;d8;d17;s15s25;s9s22s24;s16s21;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s26;s28;/rC:-4.811,-1.556,0;-3.1781,-.9618,0;-2.1873,-1.133,0;.868,1.5137,0;0,1.0058,0;-3.4838,-2.6706,0;.868,-.4979,0;2.416,-2.0734,0;3.9548,-1.5744,0;-3.8264,-1.7306,0;1.736,-.0013,0;3.0028,-1.2637,0;-1.8511,-2.0807,0;-2.4984,-2.8504,0;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;4.7649,-3.1638,0;-5.7957,-1.3814,0;3.0002,-2.8855,0;3.2858,.5022,0;2.6938,1.3168,0;3.9559,-2.576,0;-.8653,-.5012,0;-3.3493,-.492,0;-1.8649,-.7508,0;.868,2.0137,0;-.4337,1.2545,0;-3.8062,-3.0528,0;.8677,-.9979,0;1.916,-2.0725,0;4.3594,-1.2806,0;-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;5.0588,-2.7592,0;4.4711,-3.5683,0;5.1694,-3.4576,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197876.sdf