CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190376 (2532587)

Formula C₁₉H₁₆FN₉

MW 389.4

InChIKey HFIKWTYEHANIRQ-VCGMIPDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.79418

PSA 144.35

MR 106.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.99823

PM7_Total_Energy_ev -4689.03578

PM7_Electronic_Energy_ev -37667.75456

PM7_Dipole_Debye 2.68968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 388.59

PM7_COSMO_Volue_cubic_ang 443.48

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 3.1965131312492088

OPENEYE_Name 2,4-diamino-6-[[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1NC(c2c3ccc(cc3n(n2)c4cccnc4)F)C)N)N

Canonical_SMILES N#Cc1c(nc(nc1N)N)N[C@H](c1nn(c2c1ccc(c2)F)c1cccnc1)C

InChI 1/C19H16FN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/f/h25H,22-23H2

InChI_3D 1S/C19H16FN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/t10-/m0/s1

AuxInfo 1/1/N:18,2,4,5,3,7,6,1,8,19,13,12,10,9,11,14,15,16,17,29,20,26,27,21,28,23,24,22,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNNNNFHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1;s3;s6d10;s4d8;s5d6;s10;d9;s9;;;s14s18;t1;d7s8;d14;s15d17;d16s17;s11s12s22;s15;s17;s16s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s26;s26;s27;s27;s28;/rC:3.926,-4.1168,0;2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;4.5962,-3.3746,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;5.5793,-3.5836,0;4.2899,-2.4227,0;5.9401,-1.8868,0;2.0517,-1.5726,0;3.0028,-1.2637,0;3.2558,-4.859,0;4.3007,3.4328,0;3.2858,.5022,0;6.2561,-2.8407,0;4.957,-1.6777,0;2.6938,1.3168,0;5.8856,-4.5356,0;6.6071,-1.1417,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;5.5499,-4.9062,0;6.3743,-4.641,0;7.0965,-1.2443,0;6.4513,-.6666,0;2.9772,-2.5863,0;

Duplicates CHEMBL5190376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.sdf

Formula	C₁₉H₁₆FN₉
MW	389.4
InChIKey	HFIKWTYEHANIRQ-VCGMIPDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.79418
PSA	144.35
MR	106.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.99823
PM7_Total_Energy_ev	-4689.03578
PM7_Electronic_Energy_ev	-37667.75456
PM7_Dipole_Debye	2.68968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	388.59
PM7_COSMO_Volue_cubic_ang	443.48
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	3.1965131312492088
OPENEYE_Name	2,4-diamino-6-[[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1NC(c2c3ccc(cc3n(n2)c4cccnc4)F)C)N)N
Canonical_SMILES	N#Cc1c(nc(nc1N)N)N[C@H](c1nn(c2c1ccc(c2)F)c1cccnc1)C
InChI	1/C19H16FN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/f/h25H,22-23H2
InChI_3D	1S/C19H16FN9/c1-10(25-18-14(8-21)17(22)26-19(23)27-18)16-13-5-4-11(20)7-15(13)29(28-16)12-3-2-6-24-9-12/h2-7,9-10H,1H3,(H5,22,23,25,26,27)/t10-/m0/s1
AuxInfo	1/1/N:18,2,4,5,3,7,6,1,8,19,13,12,10,9,11,14,15,16,17,29,20,26,27,21,28,23,24,22,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNNNNFHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1;s3;s6d10;s4d8;s5d6;s10;d9;s9;;;s14s18;t1;d7s8;d14;s15d17;d16s17;s11s12s22;s15;s17;s16s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s26;s26;s27;s27;s28;/rC:3.926,-4.1168,0;2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;4.5962,-3.3746,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;5.5793,-3.5836,0;4.2899,-2.4227,0;5.9401,-1.8868,0;2.0517,-1.5726,0;3.0028,-1.2637,0;3.2558,-4.859,0;4.3007,3.4328,0;3.2858,.5022,0;6.2561,-2.8407,0;4.957,-1.6777,0;2.6938,1.3168,0;5.8856,-4.5356,0;6.6071,-1.1417,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;5.5499,-4.9062,0;6.3743,-4.641,0;7.0965,-1.2443,0;6.4513,-.6666,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5190376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190376.sdf