CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192031_p7_t0 (2534388)

Formula C₂₀H₁₁FN₃O₄

MW 376.32

InChIKey RRQSLQRQSRVCID-AQKWYJLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.67778

PSA 119.97

MR 99.3368

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.20191

PM7_Total_Energy_ev -4800.56

PM7_Electronic_Energy_ev -37238.35435

PM7_Dipole_Debye 15.50145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.741

PM7_LUMO_Energy_ev -5.5

PM7_COSMO_Area_square_ang 336.06

PM7_COSMO_Volue_cubic_ang 397.23

PM7_Electron_Affinity_ev 5.5

PM7_Ionization_Energy_ev 11.741

PM7_Energy_Gap_ev 6.241

PM7_Global_Hardness_ev 3.1205

PM7_Global_Softness_ev 0.3204614645088928

PM7_Chemical_Potential_ev -8.6205

PM7_Electronigativity_ev 8.6205

PM7_Back_Donation_Energy_ev -0.780125

PM7_Electrophilicity_ev 11.907229650697003

OPENEYE_Name [(3~{R})-3'-cyano-5-fluoro-2,5'-dioxo-spiro[indoline-3,4'-pyrano[3,2-c]chromene]-2'-yl]ammonium

SMILES C(#N)C1=C(Oc2c3ccccc3oc(=O)c2C14c5cc(ccc5NC4=O)F)[NH3+]

Canonical_SMILES N#CC1=C([NH3+])Oc2c([C@@]31C(=O)Nc1c3cc(F)cc1)c(=O)oc1c2cccc1

InChI 1/C20H10FN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/p+1/fC20H11FN3O4/h23-24H/q+1

InChI_3D 1S/C20H10FN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/p+1/t20-/m1/s1

AuxInfo 1/1/N:2,3,4,6,7,5,8,1,13,9,10,14,11,12,16,15,17,18,19,20,28,21,23,22,24,25,26,27/F:m/rA:39cCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;d4;s8;s5d10;d6s9;s7d8;s1;s9;d15;d14;s16;;s10s14s16s19;t1;s11s19;s17;d18;d19;s12s18;s15s17;s13;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s23;/rC:;5.5,-.866,0;6,0,0;4.5,-.866,0;1.3715,3.4268,0;5.5,.866,0;2.3226,3.7359,0;2.8578,2.0886,0;4,0,0;1.9067,1.7796,0;1.1636,2.4487,0;4.5,.866,0;3.0657,3.0667,0;1,0,0;3,0,0;2.5,.866,0;1.5,-.866,0;3,1.7321,0;.5055,.9706,0;1.5,.866,0;-1,0,0;.2976,1.9487,0;.625,-2.3816,0;2.5,2.5981,0;-.1636,.2274,0;4,1.7321,0;2.5,-.866,0;4.0168,3.3758,0;5.75,-1.299,0;6.5,0,0;4.25,-1.299,0;.9999,3.7614,0;5.75,1.299,0;2.4265,4.2249,0;3.2294,1.754,0;-.1592,2.1521,0;1.058,-2.6316,0;.192,-2.1316,0;.375,-2.8146,0;

Duplicates CHEMBL5192031_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.sdf

Formula	C₂₀H₁₁FN₃O₄
MW	376.32
InChIKey	RRQSLQRQSRVCID-AQKWYJLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.67778
PSA	119.97
MR	99.3368
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.20191
PM7_Total_Energy_ev	-4800.56
PM7_Electronic_Energy_ev	-37238.35435
PM7_Dipole_Debye	15.50145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.741
PM7_LUMO_Energy_ev	-5.5
PM7_COSMO_Area_square_ang	336.06
PM7_COSMO_Volue_cubic_ang	397.23
PM7_Electron_Affinity_ev	5.5
PM7_Ionization_Energy_ev	11.741
PM7_Energy_Gap_ev	6.241
PM7_Global_Hardness_ev	3.1205
PM7_Global_Softness_ev	0.3204614645088928
PM7_Chemical_Potential_ev	-8.6205
PM7_Electronigativity_ev	8.6205
PM7_Back_Donation_Energy_ev	-0.780125
PM7_Electrophilicity_ev	11.907229650697003
OPENEYE_Name	[(3~{R})-3'-cyano-5-fluoro-2,5'-dioxo-spiro[indoline-3,4'-pyrano[3,2-c]chromene]-2'-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3oc(=O)c2C14c5cc(ccc5NC4=O)F)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])Oc2c([C@@]31C(=O)Nc1c3cc(F)cc1)c(=O)oc1c2cccc1
InChI	1/C20H10FN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/p+1/fC20H11FN3O4/h23-24H/q+1
InChI_3D	1S/C20H10FN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/p+1/t20-/m1/s1
AuxInfo	1/1/N:2,3,4,6,7,5,8,1,13,9,10,14,11,12,16,15,17,18,19,20,28,21,23,22,24,25,26,27/F:m/rA:39cCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;d4;s8;s5d10;d6s9;s7d8;s1;s9;d15;d14;s16;;s10s14s16s19;t1;s11s19;s17;d18;d19;s12s18;s15s17;s13;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s23;/rC:;5.5,-.866,0;6,0,0;4.5,-.866,0;1.3715,3.4268,0;5.5,.866,0;2.3226,3.7359,0;2.8578,2.0886,0;4,0,0;1.9067,1.7796,0;1.1636,2.4487,0;4.5,.866,0;3.0657,3.0667,0;1,0,0;3,0,0;2.5,.866,0;1.5,-.866,0;3,1.7321,0;.5055,.9706,0;1.5,.866,0;-1,0,0;.2976,1.9487,0;.625,-2.3816,0;2.5,2.5981,0;-.1636,.2274,0;4,1.7321,0;2.5,-.866,0;4.0168,3.3758,0;5.75,-1.299,0;6.5,0,0;4.25,-1.299,0;.9999,3.7614,0;5.75,1.299,0;2.4265,4.2249,0;3.2294,1.754,0;-.1592,2.1521,0;1.058,-2.6316,0;.192,-2.1316,0;.375,-2.8146,0;
Duplicates	CHEMBL5192031_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p7_t0.sdf