CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189081 (2531114)

Formula C₂₀H₁₁ClFNO₃

MW 367.76

InChIKey HGGKGJPTKNDCSO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 5.064

PSA 59.31

MR 99.1722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.16527

PM7_Total_Energy_ev -4409.02478

PM7_Electronic_Energy_ev -30394.42339

PM7_Dipole_Debye 4.91074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 348.15

PM7_COSMO_Volue_cubic_ang 387.31

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.4501135915145533

OPENEYE_Name 2-chloro-~{N}-(5-fluoro-9-oxo-xanthen-3-yl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(c2)oc4c(c3=O)cccc4F)Cl

Canonical_SMILES O=C(c1ccccc1Cl)Nc1ccc2c(c1)oc1c(c2=O)cccc1F

InChI 1/C20H11ClFNO3/c21-15-6-2-1-4-12(15)20(25)23-11-8-9-13-17(10-11)26-19-14(18(13)24)5-3-7-16(19)22/h1-10H,(H,23,25)/f/h23H

InChI_3D 1S/C20H11ClFNO3/c21-15-6-2-1-4-12(15)20(25)23-11-8-9-13-17(10-11)26-19-14(18(13)24)5-3-7-16(19)22/h1-10H,(H,23,25)

AuxInfo 1/1/N:1,2,3,6,4,9,8,7,5,10,14,13,12,11,18,17,15,19,16,20,26,25,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s3;s2;;s4;s5;d6;s7d10;s10d12;d11;d8s16;d9s13;s11s12;s13;s14s20;d19;d20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:9.5485,-1.5046,0;9.5533,-2.5046,0;;.8679,.5079,0;4.3415,.5094,0;8.6829,-1.0037,0;5.2154,.0028,0;0,-1.0057,0;8.6837,-3.0089,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.8134,-1.508,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;7.8093,-2.5131,0;2.6012,.5067,0;6.9478,-1.0071,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.9443,-3.0148,0;9.981,-1.2538,0;9.9871,-2.7532,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;8.6827,-.5037,0;5.6486,.2525,0;-.4326,-1.2564,0;8.6862,-3.5089,0;4.3417,-2.0068,0;6.0808,-2.0062,0;

Duplicates CHEMBL5189081

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.sdf

Formula	C₂₀H₁₁ClFNO₃
MW	367.76
InChIKey	HGGKGJPTKNDCSO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	5.064
PSA	59.31
MR	99.1722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.16527
PM7_Total_Energy_ev	-4409.02478
PM7_Electronic_Energy_ev	-30394.42339
PM7_Dipole_Debye	4.91074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	348.15
PM7_COSMO_Volue_cubic_ang	387.31
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.4501135915145533
OPENEYE_Name	2-chloro-~{N}-(5-fluoro-9-oxo-xanthen-3-yl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(c2)oc4c(c3=O)cccc4F)Cl
Canonical_SMILES	O=C(c1ccccc1Cl)Nc1ccc2c(c1)oc1c(c2=O)cccc1F
InChI	1/C20H11ClFNO3/c21-15-6-2-1-4-12(15)20(25)23-11-8-9-13-17(10-11)26-19-14(18(13)24)5-3-7-16(19)22/h1-10H,(H,23,25)/f/h23H
InChI_3D	1S/C20H11ClFNO3/c21-15-6-2-1-4-12(15)20(25)23-11-8-9-13-17(10-11)26-19-14(18(13)24)5-3-7-16(19)22/h1-10H,(H,23,25)
AuxInfo	1/1/N:1,2,3,6,4,9,8,7,5,10,14,13,12,11,18,17,15,19,16,20,26,25,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s3;s2;;s4;s5;d6;s7d10;s10d12;d11;d8s16;d9s13;s11s12;s13;s14s20;d19;d20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:9.5485,-1.5046,0;9.5533,-2.5046,0;;.8679,.5079,0;4.3415,.5094,0;8.6829,-1.0037,0;5.2154,.0028,0;0,-1.0057,0;8.6837,-3.0089,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.8134,-1.508,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;7.8093,-2.5131,0;2.6012,.5067,0;6.9478,-1.0071,0;6.0813,-1.5062,0;2.5985,1.5067,0;6.9489,-.0071,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.9443,-3.0148,0;9.981,-1.2538,0;9.9871,-2.7532,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;8.6827,-.5037,0;5.6486,.2525,0;-.4326,-1.2564,0;8.6862,-3.5089,0;4.3417,-2.0068,0;6.0808,-2.0062,0;
Duplicates	CHEMBL5189081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189081.sdf