CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14769_p0_t1 (12015)

Formula C₁₆H₁₆FN₄O

MW 299.33

InChIKey OBWVEPQPQCSOPR-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 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.9724

PSA 68.88

MR 87.9108

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.07111

PM7_Total_Energy_ev -3678.78058

PM7_Electronic_Energy_ev -27231.84728

PM7_Dipole_Debye 14.3581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -4.376

PM7_COSMO_Area_square_ang 286.01

PM7_COSMO_Volue_cubic_ang 331.8

PM7_Electron_Affinity_ev 4.376

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -8.172

PM7_Electronigativity_ev 8.172

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 8.796309799789253

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),7,12,14,16-pentaen-11-one

SMILES c1c2c3c4c([nH]c3cc1F)C5(CCC[NH+]5C=c4[nH][nH]c2=O)C

Canonical_SMILES Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH][nH]c4=C[NH+]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/h5-7,18-19H,2-4H2,1H3,(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/h5-7,18-19H,2-4H2,1H3,(H,20,22)/p+1/t16-/m1/s1

AuxInfo 1/1/N:16,12,13,14,1,2,9,7,4,6,10,3,5,8,11,15,22,17,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHH/rB:;;d1s3;s3;s2d3;s1d2;d5;;s5d9;s4;;s12;s12;s8s13;s15;s6s8;s10;s11s18;s9s14s15;d11;s7;s1;s2;s9;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;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;-1.5434,-3.9326,0;-1.3209,-2.9577,0;-1.4888,-.717,0;.121,-5.9359,0;.7208,-5.1357,0;-.8253,-5.6127,0;.1452,-4.318,0;1.8622,-3.9798,0;1.2411,-2.8561,0;-2.1472,-2.3944,0;-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;-2.0212,-4.08,0;.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;-2.5802,-2.6444,0;-2.6873,-1.2145,0;-1.2701,-4.8093,0;

Duplicates DB14769_p0_t1;DB14769_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.sdf

Formula	C₁₆H₁₆FN₄O
MW	299.33
InChIKey	OBWVEPQPQCSOPR-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	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.9724
PSA	68.88
MR	87.9108
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.07111
PM7_Total_Energy_ev	-3678.78058
PM7_Electronic_Energy_ev	-27231.84728
PM7_Dipole_Debye	14.3581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-4.376
PM7_COSMO_Area_square_ang	286.01
PM7_COSMO_Volue_cubic_ang	331.8
PM7_Electron_Affinity_ev	4.376
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-8.172
PM7_Electronigativity_ev	8.172
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	8.796309799789253
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),7,12,14,16-pentaen-11-one
SMILES	c1c2c3c4c([nH]c3cc1F)C5(CCC[NH+]5C=c4[nH][nH]c2=O)C
Canonical_SMILES	Fc1cc2[nH]c3c4c2c(c1)c(=O)[nH][nH]c4=C[NH+]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/h5-7,18-19H,2-4H2,1H3,(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/h5-7,18-19H,2-4H2,1H3,(H,20,22)/p+1/t16-/m1/s1
AuxInfo	1/1/N:16,12,13,14,1,2,9,7,4,6,10,3,5,8,11,15,22,17,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHH/rB:;;d1s3;s3;s2d3;s1d2;d5;;s5d9;s4;;s12;s12;s8s13;s15;s6s8;s10;s11s18;s9s14s15;d11;s7;s1;s2;s9;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;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;-1.5434,-3.9326,0;-1.3209,-2.9577,0;-1.4888,-.717,0;.121,-5.9359,0;.7208,-5.1357,0;-.8253,-5.6127,0;.1452,-4.318,0;1.8622,-3.9798,0;1.2411,-2.8561,0;-2.1472,-2.3944,0;-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;-2.0212,-4.08,0;.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;-2.5802,-2.6444,0;-2.6873,-1.2145,0;-1.2701,-4.8093,0;
Duplicates	DB14769_p0_t1;DB14769_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14769_p0_t1.sdf