CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101299_p0 (1383)

Formula C₂₀H₁₆FN₃O₄

MW 381.36

InChIKey OLNJLTFSGFZCKE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 3.3389

PSA 101.18

MR 105.212

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.43183

PM7_Total_Energy_ev -4876.68414

PM7_Electronic_Energy_ev -37990.60495

PM7_Dipole_Debye 7.93022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 356.03

PM7_COSMO_Volue_cubic_ang 413.8

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.0376910755933597

OPENEYE_Name 10-[(3~{S})-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid

SMILES c1ccc2c(c1)-n3c4c(cc(c(c4O2)N5CCC(C5)N)F)c(=O)c(c3)C(=O)O

Canonical_SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1ccccc1n3cc(c2=O)C(=O)O

InChI 1/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,18,5,19,13,20,6,15,12,7,10,8,9,14,11,16,28,23,22,21,24,25,27,26/E:(26,27)/F:1,2,3,4,17,18,5,19,13,20,6,15,12,7,10,8,9,14,11,16,28,23,22,21,24,27,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;s17;;s17s19;s7s8s13;s9s18s19;s20;d14;d16;s10s11;s16;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s23;s23;s27;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;5.2458,1.0402,0;4.3547,1.5371,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3788,-.4915,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;3.4649,4.0368,0;3.8896,-3.0361,0;3.5793,-2.0855,0;5.1991,-2.0791,0;4.8911,-3.0321,0;2.6179,1.524,0;4.3843,-1.4915,0;6.6037,-3.3919,0;5.2106,3.0485,0;4.3268,4.5438,0;2.6248,-.4979,0;2.5948,4.5297,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;5.6758,1.2954,0;2.1684,2.7721,0;3.9434,-3.5332,0;3.4008,-3.1411,0;3.1232,-2.2904,0;3.327,-1.6538,0;5.4479,-1.6453,0;5.6563,-2.2814,0;4.8404,-3.5295,0;6.9374,-3.0196,0;6.7593,-3.8671,0;2.5907,5.0297,0;

Duplicates CHEMBL101299_p0;CHEMBL536535_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.sdf

Formula	C₂₀H₁₆FN₃O₄
MW	381.36
InChIKey	OLNJLTFSGFZCKE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	3.3389
PSA	101.18
MR	105.212
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.43183
PM7_Total_Energy_ev	-4876.68414
PM7_Electronic_Energy_ev	-37990.60495
PM7_Dipole_Debye	7.93022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	356.03
PM7_COSMO_Volue_cubic_ang	413.8
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.0376910755933597
OPENEYE_Name	10-[(3~{S})-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid
SMILES	c1ccc2c(c1)-n3c4c(cc(c(c4O2)N5CCC(C5)N)F)c(=O)c(c3)C(=O)O
Canonical_SMILES	N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1ccccc1n3cc(c2=O)C(=O)O
InChI	1/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,18,5,19,13,20,6,15,12,7,10,8,9,14,11,16,28,23,22,21,24,25,27,26/E:(26,27)/F:1,2,3,4,17,18,5,19,13,20,6,15,12,7,10,8,9,14,11,16,28,23,22,21,24,27,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;s17;;s17s19;s7s8s13;s9s18s19;s20;d14;d16;s10s11;s16;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s23;s23;s27;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;5.2458,1.0402,0;4.3547,1.5371,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3788,-.4915,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;3.4649,4.0368,0;3.8896,-3.0361,0;3.5793,-2.0855,0;5.1991,-2.0791,0;4.8911,-3.0321,0;2.6179,1.524,0;4.3843,-1.4915,0;6.6037,-3.3919,0;5.2106,3.0485,0;4.3268,4.5438,0;2.6248,-.4979,0;2.5948,4.5297,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;5.6758,1.2954,0;2.1684,2.7721,0;3.9434,-3.5332,0;3.4008,-3.1411,0;3.1232,-2.2904,0;3.327,-1.6538,0;5.4479,-1.6453,0;5.6563,-2.2814,0;4.8404,-3.5295,0;6.9374,-3.0196,0;6.7593,-3.8671,0;2.5907,5.0297,0;
Duplicates	CHEMBL101299_p0;CHEMBL536535_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101299_p0.sdf