CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112043_p0_t0 (13162)

Formula C₁₇H₂₄FN₅O

MW 333.41

InChIKey ZRZUWPPQYVTCNN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.1818

PSA 64.52

MR 96.0527

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.17044

PM7_Total_Energy_ev -4102.51714

PM7_Electronic_Energy_ev -30375.91155

PM7_Dipole_Debye 3.6853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 368.43

PM7_COSMO_Volue_cubic_ang 401.18

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.043950643776824

OPENEYE_Name 3-[[2-(dimethylamino)ethylamino]methyl]-6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-ol

SMILES c1c2c(c(cnc2nc(c1F)N3CCCC3)CNCCN(C)C)O

Canonical_SMILES CN(CCNCc1cnc2c(c1O)cc(c(n2)N1CCCC1)F)C

InChI 1/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/f/h24H

InChI_3D 1S/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)

AuxInfo 1/1/N:13,14,9,10,16,11,12,17,1,15,2,4,3,6,5,7,8,24,21,18,19,22,20,23/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;;s9;s9;s10;;;s4;;s16;d2s7;d7s8;s8s11s12;s15s16;s13s14s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s23;/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;-4.3323,1.4936,0;-5.1961,-.0076,0;-.8653,-.5013,0;-2.5973,-.5038,0;-3.4641,-.0051,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.7306,-1.0025,0;-4.3309,.4936,0;.8718,-1.4993,0;4.3437,-.5122,0;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;-3.8323,1.4944,0;-4.8323,1.4929,0;-4.3331,1.9936,0;-4.9455,-.4403,0;-5.4468,.425,0;-5.6288,-.2583,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.2147,.4283,0;-3.7135,-.4385,0;-1.7298,-1.5025,0;1.305,-1.7488,0;

Duplicates CHEMBL112043_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.sdf

Formula	C₁₇H₂₄FN₅O
MW	333.41
InChIKey	ZRZUWPPQYVTCNN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.1818
PSA	64.52
MR	96.0527
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.17044
PM7_Total_Energy_ev	-4102.51714
PM7_Electronic_Energy_ev	-30375.91155
PM7_Dipole_Debye	3.6853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	368.43
PM7_COSMO_Volue_cubic_ang	401.18
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.043950643776824
OPENEYE_Name	3-[[2-(dimethylamino)ethylamino]methyl]-6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-ol
SMILES	c1c2c(c(cnc2nc(c1F)N3CCCC3)CNCCN(C)C)O
Canonical_SMILES	CN(CCNCc1cnc2c(c1O)cc(c(n2)N1CCCC1)F)C
InChI	1/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/f/h24H
InChI_3D	1S/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)
AuxInfo	1/1/N:13,14,9,10,16,11,12,17,1,15,2,4,3,6,5,7,8,24,21,18,19,22,20,23/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;;s9;s9;s10;;;s4;;s16;d2s7;d7s8;s8s11s12;s15s16;s13s14s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s23;/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;-4.3323,1.4936,0;-5.1961,-.0076,0;-.8653,-.5013,0;-2.5973,-.5038,0;-3.4641,-.0051,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.7306,-1.0025,0;-4.3309,.4936,0;.8718,-1.4993,0;4.3437,-.5122,0;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;-3.8323,1.4944,0;-4.8323,1.4929,0;-4.3331,1.9936,0;-4.9455,-.4403,0;-5.4468,.425,0;-5.6288,-.2583,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.2147,.4283,0;-3.7135,-.4385,0;-1.7298,-1.5025,0;1.305,-1.7488,0;
Duplicates	CHEMBL112043_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t0.sdf