CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111826_p7 (12915)

Formula C₁₆H₂₂FN₅

MW 303.38

InChIKey BFWAITGMNGCOKT-YVSQEXAUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.8708

PSA 50.12

MR 97.3541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.49003

PM7_Total_Energy_ev -3642.66976

PM7_Electronic_Energy_ev -27752.85083

PM7_Dipole_Debye 18.83987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.231

PM7_LUMO_Energy_ev -7.665

PM7_COSMO_Area_square_ang 320.21

PM7_COSMO_Volue_cubic_ang 361.52

PM7_Electron_Affinity_ev 7.665

PM7_Ionization_Energy_ev 14.231

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -10.948

PM7_Electronigativity_ev 10.948

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 18.25444776119403

OPENEYE_Name 3-fluoro-5-piperazin-4-ium-1-yl-2-pyrrolidin-1-yl-1,8-naphthyridin-8-ium

SMILES c1c[nH+]c2c(c1N3CC[NH2+]CC3)cc(c(n2)N4CCCC4)F

Canonical_SMILES Fc1cc2c(nc1N1CCCC1)[nH+]ccc2N1CC[NH2+]CC1

InChI 1/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2/p+2/fC16H22FN5/h18-19H/q+2

InChI_3D 1S/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2/p+2

AuxInfo 1/1/N:9,10,1,3,13,14,11,12,15,16,2,4,6,5,7,8,22,19,17,18,20,21/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NN+NNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;s13;s14;s3d7;s7d8;s13s14;s5s15s16;s8s11s12;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;s19;/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;-.0273,-3.7555,0;-1.7621,-3.7458,0;-.0217,-2.7504,0;-1.7565,-2.7407,0;-.868,1.5198,0;-2.6098,1.5258,0;-.8976,-4.2581,0;-.8864,-2.248,0;-4.348,1.5136,0;-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;.4654,-3.6705,0;.1429,-4.2256,0;-1.9376,-4.214,0;-2.2539,-3.6553,0;.151,-2.2812,0;.4702,-2.8395,0;-2.2495,-2.8244,0;-1.924,-2.2696,0;-.5776,-4.6423,0;-.8665,2.0198,0;-1.2218,-4.6387,0;

Duplicates CHEMBL111826_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.sdf

Formula	C₁₆H₂₂FN₅
MW	303.38
InChIKey	BFWAITGMNGCOKT-YVSQEXAUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.8708
PSA	50.12
MR	97.3541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.49003
PM7_Total_Energy_ev	-3642.66976
PM7_Electronic_Energy_ev	-27752.85083
PM7_Dipole_Debye	18.83987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.231
PM7_LUMO_Energy_ev	-7.665
PM7_COSMO_Area_square_ang	320.21
PM7_COSMO_Volue_cubic_ang	361.52
PM7_Electron_Affinity_ev	7.665
PM7_Ionization_Energy_ev	14.231
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-10.948
PM7_Electronigativity_ev	10.948
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	18.25444776119403
OPENEYE_Name	3-fluoro-5-piperazin-4-ium-1-yl-2-pyrrolidin-1-yl-1,8-naphthyridin-8-ium
SMILES	c1c[nH+]c2c(c1N3CC[NH2+]CC3)cc(c(n2)N4CCCC4)F
Canonical_SMILES	Fc1cc2c(nc1N1CCCC1)[nH+]ccc2N1CC[NH2+]CC1
InChI	1/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2/p+2/fC16H22FN5/h18-19H/q+2
InChI_3D	1S/C16H20FN5/c17-13-11-12-14(21-9-5-18-6-10-21)3-4-19-15(12)20-16(13)22-7-1-2-8-22/h3-4,11,18H,1-2,5-10H2/p+2
AuxInfo	1/1/N:9,10,1,3,13,14,11,12,15,16,2,4,6,5,7,8,22,19,17,18,20,21/E:(1,2)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NN+NNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;;;s13;s14;s3d7;s7d8;s13s14;s5s15s16;s8s11s12;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;s19;/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;-.0273,-3.7555,0;-1.7621,-3.7458,0;-.0217,-2.7504,0;-1.7565,-2.7407,0;-.868,1.5198,0;-2.6098,1.5258,0;-.8976,-4.2581,0;-.8864,-2.248,0;-4.348,1.5136,0;-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;.4654,-3.6705,0;.1429,-4.2256,0;-1.9376,-4.214,0;-2.2539,-3.6553,0;.151,-2.2812,0;.4702,-2.8395,0;-2.2495,-2.8244,0;-1.924,-2.2696,0;-.5776,-4.6423,0;-.8665,2.0198,0;-1.2218,-4.6387,0;
Duplicates	CHEMBL111826_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111826_p7.sdf