CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192031_p0_t0 (2534387)

Formula C₂₀H₁₀FN₃O₄

MW 375.32

InChIKey RRQSLQRQSRVCID-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 2

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 1.72

logP 3.09488

PSA 118.35

MR 98.0791

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.06105

PM7_Total_Energy_ev -4795.18544

PM7_Electronic_Energy_ev -36823.03666

PM7_Dipole_Debye 7.55286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 333.91

PM7_COSMO_Volue_cubic_ang 395.57

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.6861387828812866

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

SMILES C(#N)C1=C(Oc2c3ccccc3oc(=O)c2C14c5cc(ccc5NC4=O)F)N

Canonical_SMILES N#CC1=C(N)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)/f/h24H

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)/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:38cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHH/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;/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;1,-1.7321,0;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;.5,-1.7321,0;1.25,-2.1651,0;

Duplicates CHEMBL5192031_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.sdf

Formula	C₂₀H₁₀FN₃O₄
MW	375.32
InChIKey	RRQSLQRQSRVCID-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	2
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	1.72
logP	3.09488
PSA	118.35
MR	98.0791
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.06105
PM7_Total_Energy_ev	-4795.18544
PM7_Electronic_Energy_ev	-36823.03666
PM7_Dipole_Debye	7.55286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	333.91
PM7_COSMO_Volue_cubic_ang	395.57
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.6861387828812866
OPENEYE_Name	(3~{R})-2'-amino-5-fluoro-2,5'-dioxo-spiro[indoline-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILES	C(#N)C1=C(Oc2c3ccccc3oc(=O)c2C14c5cc(ccc5NC4=O)F)N
Canonical_SMILES	N#CC1=C(N)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)/f/h24H
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)/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:38cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHH/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;/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;1,-1.7321,0;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;.5,-1.7321,0;1.25,-2.1651,0;
Duplicates	CHEMBL5192031_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192031_p0_t0.sdf