CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14769_p0_t0 (12014)

Formula C₁₆H₁₅FN₄O

MW 298.32

InChIKey DENYZIUJOTUUNY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.306

PSA 64.78

MR 85.8044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.29344

PM7_Total_Energy_ev -3672.52427

PM7_Electronic_Energy_ev -27034.00401

PM7_Dipole_Debye 7.17107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 281.76

PM7_COSMO_Volue_cubic_ang 327.73

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.0882943071965627

OPENEYE_Name (2~{R},6~{S})-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[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(CCCN5CC4=NNC2=O)C

Canonical_SMILES Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH]nc4CN1[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)/f/h20H

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)/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:37cCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/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;/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;

Duplicates DB14769_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.sdf

Formula	C₁₆H₁₅FN₄O
MW	298.32
InChIKey	DENYZIUJOTUUNY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.306
PSA	64.78
MR	85.8044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.29344
PM7_Total_Energy_ev	-3672.52427
PM7_Electronic_Energy_ev	-27034.00401
PM7_Dipole_Debye	7.17107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	281.76
PM7_COSMO_Volue_cubic_ang	327.73
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.0882943071965627
OPENEYE_Name	(2~{R},6~{S})-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[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(CCCN5CC4=NNC2=O)C
Canonical_SMILES	Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH]nc4CN1[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)/f/h20H
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)/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:37cCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB14769_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t0.sdf