CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189445_p0_t0 (2531516)

Formula C₁₄H₁₄ClN₃O₂

MW 291.74

InChIKey YMXVJMTTWGZCKW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 2.34

logP 2.2521

PSA 66.48

MR 81.2934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.84199

PM7_Total_Energy_ev -3323.79293

PM7_Electronic_Energy_ev -23038.66936

PM7_Dipole_Debye 9.44023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 288.98

PM7_COSMO_Volue_cubic_ang 323.53

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.5513181818181816

OPENEYE_Name (5~{R})-5-[(1~{S})-1-(4-chloro-1~{H}-indol-3-yl)ethyl]-2-(methylamino)oxazol-4-one

SMILES c1cc2c(c(c[nH]2)C(C3C(=O)N=C(O3)NC)C)c(c1)Cl

Canonical_SMILES CNC1=NC(=O)[C@H](O1)[C@H](c1c[nH]c2c1c(Cl)ccc2)C

InChI 1/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/f/h16H

InChI_3D 1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m0/s1

AuxInfo 1/1/N:12,13,1,3,2,4,14,6,8,7,5,11,9,10,20,17,16,15,18,19/F:m/rA:34cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s9;;;s6s11s12;s9d10;s4s7;s10s13;d9;s10s11;s8;s1;s2;s3;s4;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;5.1048,-2.4148,0;6.5097,-1.6045,0;4.8989,-1.4362,0;2.2834,-2.2858,0;7.7977,-.4465,0;3.2345,-1.9769,0;6.1007,-2.5189,0;2.6938,1.3169,0;7.488,-1.3974,0;4.4351,-3.1574,0;5.7631,-.9326,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.6946,-.9798,0;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;7.3223,-.2917,0;8.2731,-.6014,0;7.9526,.0289,0;3.389,-2.4524,0;2.8483,1.7924,0;7.8223,-1.7692,0;

Duplicates CHEMBL5189445_p0_t0;CHEMBL5200009_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.sdf

Formula	C₁₄H₁₄ClN₃O₂
MW	291.74
InChIKey	YMXVJMTTWGZCKW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	2.34
logP	2.2521
PSA	66.48
MR	81.2934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.84199
PM7_Total_Energy_ev	-3323.79293
PM7_Electronic_Energy_ev	-23038.66936
PM7_Dipole_Debye	9.44023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	288.98
PM7_COSMO_Volue_cubic_ang	323.53
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.5513181818181816
OPENEYE_Name	(5~{R})-5-[(1~{S})-1-(4-chloro-1~{H}-indol-3-yl)ethyl]-2-(methylamino)oxazol-4-one
SMILES	c1cc2c(c(c[nH]2)C(C3C(=O)N=C(O3)NC)C)c(c1)Cl
Canonical_SMILES	CNC1=NC(=O)[C@H](O1)[C@H](c1c[nH]c2c1c(Cl)ccc2)C
InChI	1/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/f/h16H
InChI_3D	1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m0/s1
AuxInfo	1/1/N:12,13,1,3,2,4,14,6,8,7,5,11,9,10,20,17,16,15,18,19/F:m/rA:34cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s9;;;s6s11s12;s9d10;s4s7;s10s13;d9;s10s11;s8;s1;s2;s3;s4;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;5.1048,-2.4148,0;6.5097,-1.6045,0;4.8989,-1.4362,0;2.2834,-2.2858,0;7.7977,-.4465,0;3.2345,-1.9769,0;6.1007,-2.5189,0;2.6938,1.3169,0;7.488,-1.3974,0;4.4351,-3.1574,0;5.7631,-.9326,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.6946,-.9798,0;2.1289,-1.8103,0;2.4379,-2.7614,0;1.8079,-2.4403,0;7.3223,-.2917,0;8.2731,-.6014,0;7.9526,.0289,0;3.389,-2.4524,0;2.8483,1.7924,0;7.8223,-1.7692,0;
Duplicates	CHEMBL5189445_p0_t0;CHEMBL5200009_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189445_p0_t0.sdf