CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14769_p7_t0 (12016)

Formula C₁₆H₁₆FN₄O

MW 299.33

InChIKey DENYZIUJOTUUNY-WQUYMNJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.5202

PSA 65.98

MR 86.7671

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.54465

PM7_Total_Energy_ev -3679.34723

PM7_Electronic_Energy_ev -27406.84534

PM7_Dipole_Debye 16.16109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.753

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 283.99

PM7_COSMO_Volue_cubic_ang 332.74

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 11.753

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -7.9545

PM7_Electronigativity_ev 7.9545

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 8.32882325259971

OPENEYE_Name (2~{R},6~{S})-14-fluoro-2-methyl-9,10,19-triaza-6-azoniapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12,14,16-pentaen-11-one

SMILES c1c2c3c4c([nH]c3cc1F)C5(CCC[NH+]5CC4=NNC2=O)C

Canonical_SMILES Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH]nc4C[N@H+]1[C@]3(C)CCC1

InChI 1/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/p+1/fC16H16FN4O/h20-21H/q+1

InChI_3D 1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/p+1/t16-/m1/s1

AuxInfo 1/1/N:16,12,13,14,1,2,11,7,4,6,9,3,5,8,10,15,22,18,17,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHH/rB:;;d1s3;s3;s2d3;s1d2;d5;s5;s4;s9;;s12;s12;s8s13;s15;d9;s6s8;s10s17;s11s14s15;d10;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s20;/rC:;1.6477,-1.0748,0;0,-1.7321,0;-.5,-.866,0;-.3653,-2.6629,0;1.0479,-1.875,0;1.2547,-.1553,0;.3677,-3.3431,0;-1.3209,-2.9577,0;-1.4888,-.717,0;-1.5434,-3.9326,0;.121,-5.9359,0;.7208,-5.1357,0;-.8253,-5.6127,0;.1452,-4.318,0;1.8622,-3.9798,0;-2.1472,-2.3944,0;1.2411,-2.8561,0;-2.2219,-1.3972,0;-.8104,-4.6128,0;-1.7836,.2386,0;1.8545,.6448,0;-.25,.433,0;2.1441,-1.1345,0;-1.8147,-4.3526,0;-2.0042,-3.7384,0;.5502,-6.1923,0;-.0892,-6.3896,0;1.0973,-4.8068,0;1.0873,-5.4758,0;-.9366,-6.1001,0;-1.3218,-5.553,0;1.7656,-3.4893,0;1.9588,-4.4704,0;2.3528,-3.8832,0;1.6948,-3.0663,0;-2.6873,-1.2145,0;-.4103,-4.9127,0;

Duplicates DB14769_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.sdf

Formula	C₁₆H₁₆FN₄O
MW	299.33
InChIKey	DENYZIUJOTUUNY-WQUYMNJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.5202
PSA	65.98
MR	86.7671
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.54465
PM7_Total_Energy_ev	-3679.34723
PM7_Electronic_Energy_ev	-27406.84534
PM7_Dipole_Debye	16.16109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.753
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	283.99
PM7_COSMO_Volue_cubic_ang	332.74
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	11.753
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-7.9545
PM7_Electronigativity_ev	7.9545
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	8.32882325259971
OPENEYE_Name	(2~{R},6~{S})-14-fluoro-2-methyl-9,10,19-triaza-6-azoniapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12,14,16-pentaen-11-one
SMILES	c1c2c3c4c([nH]c3cc1F)C5(CCC[NH+]5CC4=NNC2=O)C
Canonical_SMILES	Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH]nc4C[N@H+]1[C@]3(C)CCC1
InChI	1/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/p+1/fC16H16FN4O/h20-21H/q+1
InChI_3D	1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/p+1/t16-/m1/s1
AuxInfo	1/1/N:16,12,13,14,1,2,11,7,4,6,9,3,5,8,10,15,22,18,17,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHH/rB:;;d1s3;s3;s2d3;s1d2;d5;s5;s4;s9;;s12;s12;s8s13;s15;d9;s6s8;s10s17;s11s14s15;d10;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s19;s20;/rC:;1.6477,-1.0748,0;0,-1.7321,0;-.5,-.866,0;-.3653,-2.6629,0;1.0479,-1.875,0;1.2547,-.1553,0;.3677,-3.3431,0;-1.3209,-2.9577,0;-1.4888,-.717,0;-1.5434,-3.9326,0;.121,-5.9359,0;.7208,-5.1357,0;-.8253,-5.6127,0;.1452,-4.318,0;1.8622,-3.9798,0;-2.1472,-2.3944,0;1.2411,-2.8561,0;-2.2219,-1.3972,0;-.8104,-4.6128,0;-1.7836,.2386,0;1.8545,.6448,0;-.25,.433,0;2.1441,-1.1345,0;-1.8147,-4.3526,0;-2.0042,-3.7384,0;.5502,-6.1923,0;-.0892,-6.3896,0;1.0973,-4.8068,0;1.0873,-5.4758,0;-.9366,-6.1001,0;-1.3218,-5.553,0;1.7656,-3.4893,0;1.9588,-4.4704,0;2.3528,-3.8832,0;1.6948,-3.0663,0;-2.6873,-1.2145,0;-.4103,-4.9127,0;
Duplicates	DB14769_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p7_t0.sdf