CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112043_p7_t0 (13164)

Formula C₁₇H₂₅FN₅O

MW 334.42

InChIKey ZRZUWPPQYVTCNN-YJVXWGBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.7647

PSA 69.1

MR 97.3104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.3404

PM7_Total_Energy_ev -4110.08037

PM7_Electronic_Energy_ev -30930.94533

PM7_Dipole_Debye 10.6906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.114

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 369.37

PM7_COSMO_Volue_cubic_ang 403.02

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 11.114

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -7.5735

PM7_Electronigativity_ev 7.5735

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 8.100254519135715

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

SMILES c1c2c(c(cnc2nc(c1F)N3CCCC3)C[NH2+]CCN(C)C)O

Canonical_SMILES CN(CC[NH2+]Cc1cnc2c(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)/p+1/fC17H25FN5O/h19,24H/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-4.325,-3.5063,0;-5.1932,-2.0076,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-3.4612,-2.0051,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.7306,-1.0025,0;-4.3265,-2.5063,0;.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;-4.825,-3.5071,0;-3.825,-3.5056,0;-4.3243,-4.0063,0;-5.4426,-2.441,0;-4.9438,-1.5742,0;-5.6266,-1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-1.4799,-1.4352,0;1.305,-1.7488,0;-1.9812,-.5699,0;

Duplicates CHEMBL112043_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.sdf

Formula	C₁₇H₂₅FN₅O
MW	334.42
InChIKey	ZRZUWPPQYVTCNN-YJVXWGBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.7647
PSA	69.1
MR	97.3104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.3404
PM7_Total_Energy_ev	-4110.08037
PM7_Electronic_Energy_ev	-30930.94533
PM7_Dipole_Debye	10.6906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.114
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	369.37
PM7_COSMO_Volue_cubic_ang	403.02
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	11.114
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-7.5735
PM7_Electronigativity_ev	7.5735
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	8.100254519135715
OPENEYE_Name	2-(dimethylamino)ethyl-[(6-fluoro-4-hydroxy-7-pyrrolidin-1-yl-1,8-naphthyridin-3-yl)methyl]ammonium
SMILES	c1c2c(c(cnc2nc(c1F)N3CCCC3)C[NH2+]CCN(C)C)O
Canonical_SMILES	CN(CC[NH2+]Cc1cnc2c(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)/p+1/fC17H25FN5O/h19,24H/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-4.325,-3.5063,0;-5.1932,-2.0076,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-3.4612,-2.0051,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.7306,-1.0025,0;-4.3265,-2.5063,0;.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;-4.825,-3.5071,0;-3.825,-3.5056,0;-4.3243,-4.0063,0;-5.4426,-2.441,0;-4.9438,-1.5742,0;-5.6266,-1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-1.4799,-1.4352,0;1.305,-1.7488,0;-1.9812,-.5699,0;
Duplicates	CHEMBL112043_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p7_t0.sdf