CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191451 (2533778)

Formula C₁₈H₁₄F₂N₂O₃

MW 344.32

InChIKey GJWCCGFDLGWEPL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.5382

PSA 63.35

MR 86.5679

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.61992

PM7_Total_Energy_ev -4588.31677

PM7_Electronic_Energy_ev -30993.24103

PM7_Dipole_Debye 2.3467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 337.24

PM7_COSMO_Volue_cubic_ang 380.84

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.16681861749397

OPENEYE_Name ~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]-4,6-difluoro-1~{H}-indole-2-carboxamide

SMILES c1cc2c(cc1CCNC(=O)c3cc4c([nH]3)cc(cc4F)F)OCO2

Canonical_SMILES Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)NCCc1ccc2c(c1)OCO2

InChI 1/C18H14F2N2O3/c19-11-6-13(20)12-8-15(22-14(12)7-11)18(23)21-4-3-10-1-2-16-17(5-10)25-9-24-16/h1-2,5-8,22H,3-4,9H2,(H,21,23)/f/h21H

InChI_3D 1S/C18H14F2N2O3/c19-11-6-13(20)12-8-15(22-14(12)7-11)18(23)21-4-3-10-1-2-16-17(5-10)25-9-24-16/h1-2,5-8,22H,3-4,9H2,(H,21,23)

AuxInfo 1/1/N:1,2,17,18,4,6,5,3,16,8,12,7,13,9,14,10,11,15,24,25,20,19,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d4;d5s7;s2;s4d10;s5d6;s6d7;d3;s14;;s8;s17;s9s14;s15s18;d15;s10s16;s11s16;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;/rC:8.2898,2.239,0;9.2955,2.2435,0;2.6938,-.3125,0;8.2873,.5027,0;.868,1.5138,0;;1.736,-.0012,0;7.7858,1.3686,0;1.736,1.0058,0;9.7921,1.3689,0;9.2874,.4974,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;10.8808,.1564,0;6.7858,1.3685,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;10.7768,1.158,0;9.9602,-.252,0;-.8675,1.5032,0;.8675,-1.4978,0;8.0391,2.6716,0;9.5461,2.6761,0;2.8483,-.788,0;8.0365,.0702,0;.868,2.0138,0;-.4327,-.2506,0;11.37,.2598,0;11.0347,-.3193,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5191451

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.sdf

Formula	C₁₈H₁₄F₂N₂O₃
MW	344.32
InChIKey	GJWCCGFDLGWEPL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.5382
PSA	63.35
MR	86.5679
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.61992
PM7_Total_Energy_ev	-4588.31677
PM7_Electronic_Energy_ev	-30993.24103
PM7_Dipole_Debye	2.3467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	337.24
PM7_COSMO_Volue_cubic_ang	380.84
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.16681861749397
OPENEYE_Name	~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]-4,6-difluoro-1~{H}-indole-2-carboxamide
SMILES	c1cc2c(cc1CCNC(=O)c3cc4c([nH]3)cc(cc4F)F)OCO2
Canonical_SMILES	Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)NCCc1ccc2c(c1)OCO2
InChI	1/C18H14F2N2O3/c19-11-6-13(20)12-8-15(22-14(12)7-11)18(23)21-4-3-10-1-2-16-17(5-10)25-9-24-16/h1-2,5-8,22H,3-4,9H2,(H,21,23)/f/h21H
InChI_3D	1S/C18H14F2N2O3/c19-11-6-13(20)12-8-15(22-14(12)7-11)18(23)21-4-3-10-1-2-16-17(5-10)25-9-24-16/h1-2,5-8,22H,3-4,9H2,(H,21,23)
AuxInfo	1/1/N:1,2,17,18,4,6,5,3,16,8,12,7,13,9,14,10,11,15,24,25,20,19,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d4;d5s7;s2;s4d10;s5d6;s6d7;d3;s14;;s8;s17;s9s14;s15s18;d15;s10s16;s11s16;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;/rC:8.2898,2.239,0;9.2955,2.2435,0;2.6938,-.3125,0;8.2873,.5027,0;.868,1.5138,0;;1.736,-.0012,0;7.7858,1.3686,0;1.736,1.0058,0;9.7921,1.3689,0;9.2874,.4974,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;10.8808,.1564,0;6.7858,1.3685,0;5.7858,1.3685,0;2.6938,1.3169,0;4.7858,1.3684,0;4.7859,-.3636,0;10.7768,1.158,0;9.9602,-.252,0;-.8675,1.5032,0;.8675,-1.4978,0;8.0391,2.6716,0;9.5461,2.6761,0;2.8483,-.788,0;8.0365,.0702,0;.868,2.0138,0;-.4327,-.2506,0;11.37,.2598,0;11.0347,-.3193,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5191451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191451.sdf