CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112313_p0 (13483)

Formula C₁₇H₂₄FN₅

MW 317.41

InChIKey ITPXOSHZFSAKBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4319

PSA 35.5

MR 95.662

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.55149

PM7_Total_Energy_ev -3807.15043

PM7_Electronic_Energy_ev -29419.46425

PM7_Dipole_Debye 4.13329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 349.13

PM7_COSMO_Volue_cubic_ang 393.93

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.723559403303143

OPENEYE_Name ~{N}'-(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-yl)-~{N},~{N},~{N}'-trimethyl-ethane-1,2-diamine

SMILES c1cnc2c(c1N(C)CCN(C)C)cc(c(n2)N3CCCC3)F

Canonical_SMILES CN(CCN(c1ccnc2c1cc(F)c(n2)N1CCCC1)C)C

InChI 1/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3

InChI_3D 1S/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3

AuxInfo 1/0/N:14,15,13,9,10,1,3,11,12,17,16,2,4,6,5,7,8,23,18,19,22,21,20/E:(1,2)(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;;;s16;s3d7;s7d8;s8s11s12;s5s13s16;s14s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;1.7391,-2.7484,0;-2.5905,-3.253,0;-1.7228,-4.7521,0;.0071,-2.7502,0;-.8584,-3.2512,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8726,-2.2493,0;-1.7239,-3.7521,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;1.9887,-2.3151,0;1.4896,-3.1817,0;2.1724,-2.9979,0;-2.84,-3.6863,0;-2.3409,-2.8197,0;-3.0237,-3.0035,0;-2.2228,-4.7526,0;-1.2228,-4.7515,0;-1.7223,-5.2521,0;.2575,-3.183,0;-.2434,-2.3175,0;-1.1089,-2.8184,0;-.6079,-3.6839,0;

Duplicates CHEMBL112313_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.sdf

Formula	C₁₇H₂₄FN₅
MW	317.41
InChIKey	ITPXOSHZFSAKBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4319
PSA	35.5
MR	95.662
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.55149
PM7_Total_Energy_ev	-3807.15043
PM7_Electronic_Energy_ev	-29419.46425
PM7_Dipole_Debye	4.13329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	349.13
PM7_COSMO_Volue_cubic_ang	393.93
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.723559403303143
OPENEYE_Name	~{N}'-(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-yl)-~{N},~{N},~{N}'-trimethyl-ethane-1,2-diamine
SMILES	c1cnc2c(c1N(C)CCN(C)C)cc(c(n2)N3CCCC3)F
Canonical_SMILES	CN(CCN(c1ccnc2c1cc(F)c(n2)N1CCCC1)C)C
InChI	1/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3
InChI_3D	1S/C17H24FN5/c1-21(2)10-11-22(3)15-6-7-19-16-13(15)12-14(18)17(20-16)23-8-4-5-9-23/h6-7,12H,4-5,8-11H2,1-3H3
AuxInfo	1/0/N:14,15,13,9,10,1,3,11,12,17,16,2,4,6,5,7,8,23,18,19,22,21,20/E:(1,2)(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;;;s16;s3d7;s7d8;s8s11s12;s5s13s16;s14s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;1.7391,-2.7484,0;-2.5905,-3.253,0;-1.7228,-4.7521,0;.0071,-2.7502,0;-.8584,-3.2512,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;.8726,-2.2493,0;-1.7239,-3.7521,0;4.3437,-.5122,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;1.9887,-2.3151,0;1.4896,-3.1817,0;2.1724,-2.9979,0;-2.84,-3.6863,0;-2.3409,-2.8197,0;-3.0237,-3.0035,0;-2.2228,-4.7526,0;-1.2228,-4.7515,0;-1.7223,-5.2521,0;.2575,-3.183,0;-.2434,-2.3175,0;-1.1089,-2.8184,0;-.6079,-3.6839,0;
Duplicates	CHEMBL112313_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112313_p0.sdf