CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186077_t0 (2527903)

Formula C₁₄H₁₁ClFN₃O₃

MW 323.71

InChIKey JTQDNMQENCMSFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.4336

PSA 73.48

MR 85.1537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.38028

PM7_Total_Energy_ev -4045.24246

PM7_Electronic_Energy_ev -27682.81575

PM7_Dipole_Debye 1.41144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 286.29

PM7_COSMO_Volue_cubic_ang 343.59

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.9590606843919254

OPENEYE_Name (5~{S})-5-[(7-chloro-6-fluoro-1~{H}-indol-3-yl)methyl]-3-methyl-2,4-dioxo-imidazolidine-1-carbaldehyde

SMILES c1cc(c(c2c1c(c[nH]2)CC3C(=O)N(C(=O)N3C=O)C)Cl)F

Canonical_SMILES O=CN1[C@@H](Cc2c[nH]c3c2ccc(c3Cl)F)C(=O)N(C1=O)C

InChI 1/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,10,17H,4H2,1H3

InChI_3D 1S/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,10,17H,4H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:13,1,2,14,3,11,5,4,7,12,8,6,9,10,22,21,15,16,17,20,18,19/rA:33cCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s2;s6d7;;;;s9;;s5s12;s3s6;s9s10s13;s10s11s12;d9;d10;d11;s7;s8;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s15;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.3331,-2.4205,0;3.1434,-3.8255,0;4.8101,-3.1813,0;3.3117,-2.2146,0;1.3627,-3.916,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.229,-3.4165,0;3.8153,-3.0789,0;1.5905,-1.7508,0;3.3506,-4.8038,0;5.2187,-4.094,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;5.1031,-2.7762,0;3.7681,-2.0104,0;1.6125,-4.3492,0;.9296,-4.1658,0;1.113,-3.4829,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5186077_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.sdf

Formula	C₁₄H₁₁ClFN₃O₃
MW	323.71
InChIKey	JTQDNMQENCMSFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.4336
PSA	73.48
MR	85.1537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.38028
PM7_Total_Energy_ev	-4045.24246
PM7_Electronic_Energy_ev	-27682.81575
PM7_Dipole_Debye	1.41144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	286.29
PM7_COSMO_Volue_cubic_ang	343.59
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.9590606843919254
OPENEYE_Name	(5~{S})-5-[(7-chloro-6-fluoro-1~{H}-indol-3-yl)methyl]-3-methyl-2,4-dioxo-imidazolidine-1-carbaldehyde
SMILES	c1cc(c(c2c1c(c[nH]2)CC3C(=O)N(C(=O)N3C=O)C)Cl)F
Canonical_SMILES	O=CN1[C@@H](Cc2c[nH]c3c2ccc(c3Cl)F)C(=O)N(C1=O)C
InChI	1/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,10,17H,4H2,1H3
InChI_3D	1S/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,10,17H,4H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:13,1,2,14,3,11,5,4,7,12,8,6,9,10,22,21,15,16,17,20,18,19/rA:33cCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s2;s6d7;;;;s9;;s5s12;s3s6;s9s10s13;s10s11s12;d9;d10;d11;s7;s8;s1;s2;s3;s11;s12;s13;s13;s13;s14;s14;s15;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.3331,-2.4205,0;3.1434,-3.8255,0;4.8101,-3.1813,0;3.3117,-2.2146,0;1.3627,-3.916,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.229,-3.4165,0;3.8153,-3.0789,0;1.5905,-1.7508,0;3.3506,-4.8038,0;5.2187,-4.094,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;5.1031,-2.7762,0;3.7681,-2.0104,0;1.6125,-4.3492,0;.9296,-4.1658,0;1.113,-3.4829,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186077_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t0.sdf