CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191421_s0_p0_t0 (2533743)

Formula C₁₅H₁₈ClNO₃

MW 295.77

InChIKey RTHWHVWPCCJFIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.173

PSA 47.56

MR 77.2437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.088

PM7_Total_Energy_ev -3423.64362

PM7_Electronic_Energy_ev -23698.19329

PM7_Dipole_Debye 8.24263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 323.54

PM7_COSMO_Volue_cubic_ang 351.2

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.6191463558920964

OPENEYE_Name (2~{R})-2-benzyloxy-4-chloro-3-(isobutylamino)-2~{H}-furan-5-one

SMILES c1ccc(cc1)COC2C(=C(C(=O)O2)Cl)NCC(C)C

Canonical_SMILES CC(CNC1=C(Cl)C(=O)O[C@H]1OCc1ccccc1)C

InChI 1/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,15,17H,8-9H2,1-2H3

InChI_3D 1S/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,15,17H,8-9H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,14,13,15,6,7,8,9,10,20,16,17,19,18/E:(1,2)(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;s6;;s11s12s14;s8s14;d9;s9s10;s10s13;s7;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.8231,5.2883,0;4.3247,4.4231,0;2.8231,5.2922,0;3.8212,3.5531,0;2.3196,4.4222,0;2.8161,3.5483,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6809,-1.5977,0;4.5723,-.4997,0;2.3151,2.6828,0;2.583,-.7064,0;3.5776,-.6031,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.8142,1.8173,0;-.5888,-.8082,0;4.0736,5.721,0;4.8247,4.4233,0;2.5742,5.7259,0;4.072,3.1206,0;1.8196,4.4242,0;1.7697,.7476,0;4.1783,-1.5461,0;3.1836,-1.6494,0;3.7326,-2.095,0;4.6239,-.9971,0;4.5206,-.0024,0;5.0696,-.4481,0;2.7479,2.4323,0;1.8824,2.9332,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.5259,-.1057,0;1.3844,-1.2663,0;

Duplicates CHEMBL5191421_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.sdf

Formula	C₁₅H₁₈ClNO₃
MW	295.77
InChIKey	RTHWHVWPCCJFIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.173
PSA	47.56
MR	77.2437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.088
PM7_Total_Energy_ev	-3423.64362
PM7_Electronic_Energy_ev	-23698.19329
PM7_Dipole_Debye	8.24263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	323.54
PM7_COSMO_Volue_cubic_ang	351.2
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.6191463558920964
OPENEYE_Name	(2~{R})-2-benzyloxy-4-chloro-3-(isobutylamino)-2~{H}-furan-5-one
SMILES	c1ccc(cc1)COC2C(=C(C(=O)O2)Cl)NCC(C)C
Canonical_SMILES	CC(CNC1=C(Cl)C(=O)O[C@H]1OCc1ccccc1)C
InChI	1/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,15,17H,8-9H2,1-2H3
InChI_3D	1S/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,15,17H,8-9H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,14,13,15,6,7,8,9,10,20,16,17,19,18/E:(1,2)(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;s6;;s11s12s14;s8s14;d9;s9s10;s10s13;s7;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.8231,5.2883,0;4.3247,4.4231,0;2.8231,5.2922,0;3.8212,3.5531,0;2.3196,4.4222,0;2.8161,3.5483,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6809,-1.5977,0;4.5723,-.4997,0;2.3151,2.6828,0;2.583,-.7064,0;3.5776,-.6031,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.8142,1.8173,0;-.5888,-.8082,0;4.0736,5.721,0;4.8247,4.4233,0;2.5742,5.7259,0;4.072,3.1206,0;1.8196,4.4242,0;1.7697,.7476,0;4.1783,-1.5461,0;3.1836,-1.6494,0;3.7326,-2.095,0;4.6239,-.9971,0;4.5206,-.0024,0;5.0696,-.4481,0;2.7479,2.4323,0;1.8824,2.9332,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.5259,-.1057,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5191421_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t0.sdf