CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110205_p7 (11021)

Formula C₁₄H₁₈FN₄O

MW 277.32

InChIKey NUNRDKRNFPADHE-XGEGMABSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.3304

PSA 62.53

MR 80.3072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.93411

PM7_Total_Energy_ev -3461.80615

PM7_Electronic_Energy_ev -23626.43746

PM7_Dipole_Debye 5.41922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.797

PM7_LUMO_Energy_ev -4.643

PM7_COSMO_Area_square_ang 299.7

PM7_COSMO_Volue_cubic_ang 320.86

PM7_Electron_Affinity_ev 4.643

PM7_Ionization_Energy_ev 11.797

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -8.22

PM7_Electronigativity_ev 8.22

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 9.444842046407604

OPENEYE_Name 2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-yl)amino]ethanol

SMILES c1c[nH+]c2c(c1NCCO)cc(c(n2)N3CCCC3)F

Canonical_SMILES OCCNc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1

InChI 1/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/p+1/fC14H18FN4O/h16-17H/q+1

InChI_3D 1S/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/p+1

AuxInfo 1/1/N:9,10,1,3,13,11,12,14,2,4,6,5,7,8,20,18,15,16,17,19/E:(1,2)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+NNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s3d7;s7d8;s8s11s12;s5s13;s14;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s15;/rC:;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.019,-2.0028,0;.8443,-2.5076,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;1.7075,-3.0124,0;-4.3458,-.494,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.2714,-2.4344,0;.2335,-1.5712,0;1.0967,-2.076,0;.5919,-2.9392,0;-1.3166,-1.7456,0;2.1419,-2.7649,0;-.8665,2.0198,0;

Duplicates CHEMBL110205_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.sdf

Formula	C₁₄H₁₈FN₄O
MW	277.32
InChIKey	NUNRDKRNFPADHE-XGEGMABSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.3304
PSA	62.53
MR	80.3072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.93411
PM7_Total_Energy_ev	-3461.80615
PM7_Electronic_Energy_ev	-23626.43746
PM7_Dipole_Debye	5.41922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.797
PM7_LUMO_Energy_ev	-4.643
PM7_COSMO_Area_square_ang	299.7
PM7_COSMO_Volue_cubic_ang	320.86
PM7_Electron_Affinity_ev	4.643
PM7_Ionization_Energy_ev	11.797
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-8.22
PM7_Electronigativity_ev	8.22
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	9.444842046407604
OPENEYE_Name	2-[(6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-yl)amino]ethanol
SMILES	c1c[nH+]c2c(c1NCCO)cc(c(n2)N3CCCC3)F
Canonical_SMILES	OCCNc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1
InChI	1/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/p+1/fC14H18FN4O/h16-17H/q+1
InChI_3D	1S/C14H17FN4O/c15-11-9-10-12(16-5-8-20)3-4-17-13(10)18-14(11)19-6-1-2-7-19/h3-4,9,20H,1-2,5-8H2,(H,16,17,18)/p+1
AuxInfo	1/1/N:9,10,1,3,13,11,12,14,2,4,6,5,7,8,20,18,15,16,17,19/E:(1,2)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+NNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;s13;s3d7;s7d8;s8s11s12;s5s13;s14;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s15;/rC:;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.019,-2.0028,0;.8443,-2.5076,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;1.7075,-3.0124,0;-4.3458,-.494,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.2714,-2.4344,0;.2335,-1.5712,0;1.0967,-2.076,0;.5919,-2.9392,0;-1.3166,-1.7456,0;2.1419,-2.7649,0;-.8665,2.0198,0;
Duplicates	CHEMBL110205_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110205_p7.sdf