CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189480 (2531561)

Formula C₁₅H₁₀ClFN₂O

MW 288.71

InChIKey LHMMNMAJUJEEEF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.2857

PSA 44.89

MR 77.4809

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.41337

PM7_Total_Energy_ev -3377.25551

PM7_Electronic_Energy_ev -20784.93801

PM7_Dipole_Debye 3.25495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 289.75

PM7_COSMO_Volue_cubic_ang 310.57

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.1640700202865473

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-1~{H}-indole-7-carboxamide

SMILES c1cc2cc[nH]c2c(c1)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(c1cccc2c1[nH]cc2)Nc1ccc(c(c1)Cl)F

InChI 1/C15H10ClFN2O/c16-12-8-10(4-5-13(12)17)19-15(20)11-3-1-2-9-6-7-18-14(9)11/h1-8,18H,(H,19,20)/f/h19H

InChI_3D 1S/C15H10ClFN2O/c16-12-8-10(4-5-13(12)17)19-15(20)11-3-1-2-9-6-7-18-14(9)11/h1-8,18H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,12,10,14,13,11,15,20,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOFClHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d3;d9s10;s4d7;s5;s7d13;s10;s8s11;s12s15;d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;-.8634,4.5151,0;-.8677,5.5151,0;2.6938,-.3125,0;.8718,4.5177,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.002,4.0138,0;.0021,6.019,0;.8762,5.5228,0;.868,2.5138,0;2.6938,1.3169,0;.002,3.0138,0;1.734,3.0138,0;-.0023,7.0189,0;1.7415,6.0241,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-1.296,4.2644,0;-1.3014,5.7638,0;2.8483,-.788,0;1.3044,4.267,0;3.7858,.5023,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5189480

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.sdf

Formula	C₁₅H₁₀ClFN₂O
MW	288.71
InChIKey	LHMMNMAJUJEEEF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.2857
PSA	44.89
MR	77.4809
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.41337
PM7_Total_Energy_ev	-3377.25551
PM7_Electronic_Energy_ev	-20784.93801
PM7_Dipole_Debye	3.25495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	289.75
PM7_COSMO_Volue_cubic_ang	310.57
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.1640700202865473
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-1~{H}-indole-7-carboxamide
SMILES	c1cc2cc[nH]c2c(c1)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(c1cccc2c1[nH]cc2)Nc1ccc(c(c1)Cl)F
InChI	1/C15H10ClFN2O/c16-12-8-10(4-5-13(12)17)19-15(20)11-3-1-2-9-6-7-18-14(9)11/h1-8,18H,(H,19,20)/f/h19H
InChI_3D	1S/C15H10ClFN2O/c16-12-8-10(4-5-13(12)17)19-15(20)11-3-1-2-9-6-7-18-14(9)11/h1-8,18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,12,10,14,13,11,15,20,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOFClHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d3;d9s10;s4d7;s5;s7d13;s10;s8s11;s12s15;d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;-.8634,4.5151,0;-.8677,5.5151,0;2.6938,-.3125,0;.8718,4.5177,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.002,4.0138,0;.0021,6.019,0;.8762,5.5228,0;.868,2.5138,0;2.6938,1.3169,0;.002,3.0138,0;1.734,3.0138,0;-.0023,7.0189,0;1.7415,6.0241,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-1.296,4.2644,0;-1.3014,5.7638,0;2.8483,-.788,0;1.3044,4.267,0;3.7858,.5023,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5189480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189480.sdf