CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39072_p7 (12626)

Formula C₁₇H₁₇FN₅

MW 310.35

InChIKey UKOHFWNBTUJMMN-MKTGYWGVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.9908

PSA 77.48

MR 90.0085

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.29454

PM7_Total_Energy_ev -3706.28642

PM7_Electronic_Energy_ev -26561.41842

PM7_Dipole_Debye 22.43294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.783

PM7_LUMO_Energy_ev -4.027

PM7_COSMO_Area_square_ang 333.25

PM7_COSMO_Volue_cubic_ang 366.31

PM7_Electron_Affinity_ev 4.027

PM7_Ionization_Energy_ev 10.783

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -7.405

PM7_Electronigativity_ev 7.405

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 8.116344730609828

OPENEYE_Name [4-[(4-anilino-5-fluoro-pyrimidin-2-yl)amino]phenyl]methylammonium

SMILES c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH3+])F

Canonical_SMILES [NH3+]Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)F

InChI 1/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/p+1/fC17H17FN5/h19,21-22H/q+1

InChI_3D 1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/p+1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,13,14,15,16,23,20,18,21,22,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNN+NNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;s14;;s11;s10d16;d15s16;s17;s12s15;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s20;s21;s22;s20;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7394,-3.0027,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;2.611,4.513,0;1.7334,-1.9976,0;2.6052,2.5026,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6139,5.513,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3071,-3.254,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.1139,5.5115,0;2.1139,5.5144,0;3.1167,6.5115,0;2.1167,6.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;2.6182,7.013,0;

Duplicates ChEBI39072_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.sdf

Formula	C₁₇H₁₇FN₅
MW	310.35
InChIKey	UKOHFWNBTUJMMN-MKTGYWGVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.9908
PSA	77.48
MR	90.0085
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.29454
PM7_Total_Energy_ev	-3706.28642
PM7_Electronic_Energy_ev	-26561.41842
PM7_Dipole_Debye	22.43294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.783
PM7_LUMO_Energy_ev	-4.027
PM7_COSMO_Area_square_ang	333.25
PM7_COSMO_Volue_cubic_ang	366.31
PM7_Electron_Affinity_ev	4.027
PM7_Ionization_Energy_ev	10.783
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-7.405
PM7_Electronigativity_ev	7.405
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	8.116344730609828
OPENEYE_Name	[4-[(4-anilino-5-fluoro-pyrimidin-2-yl)amino]phenyl]methylammonium
SMILES	c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH3+])F
Canonical_SMILES	[NH3+]Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)F
InChI	1/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/p+1/fC17H17FN5/h19,21-22H/q+1
InChI_3D	1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,13,14,15,16,23,20,18,21,22,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNN+NNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;s14;;s11;s10d16;d15s16;s17;s12s15;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s20;s21;s22;s20;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7394,-3.0027,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;2.611,4.513,0;1.7334,-1.9976,0;2.6052,2.5026,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6139,5.513,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3071,-3.254,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.1139,5.5115,0;2.1139,5.5144,0;3.1167,6.5115,0;2.1167,6.5144,0;.4344,-1.7476,0;3.0346,1.2513,0;2.6182,7.013,0;
Duplicates	ChEBI39072_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39072_p7.sdf