CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191421_s0_p7_t0 (2533745)

Formula C₁₅H₁₉ClNO₃

MW 296.77

InChIKey RTHWHVWPCCJFIS-RKBQBAIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 1.7559

PSA 52.14

MR 78.5014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.67225

PM7_Total_Energy_ev -3429.84054

PM7_Electronic_Energy_ev -24336.07423

PM7_Dipole_Debye 9.40819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.329

PM7_LUMO_Energy_ev -5.577

PM7_COSMO_Area_square_ang 316.76

PM7_COSMO_Volue_cubic_ang 358.21

PM7_Electron_Affinity_ev 5.577

PM7_Ionization_Energy_ev 12.329

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -8.953

PM7_Electronigativity_ev 8.953

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 11.8714764514218

OPENEYE_Name [(2~{R})-2-benzyloxy-4-chloro-5-oxo-2~{H}-furan-3-yl]-isobutyl-ammonium

SMILES c1ccc(cc1)COC2C(=C(C(=O)O2)Cl)[NH2+]CC(C)C

Canonical_SMILES CC(C[NH2+]C1=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/p+1/fC15H19ClNO3/h17H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHH/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;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;3.5717,-1.8424,0;3.3487,-3.2389,0;2.3151,2.6828,0;2.1751,-1.6195,0;2.7619,-2.4292,0;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;3.2782,-1.4375,0;3.8651,-2.2472,0;3.9765,-1.549,0;3.7536,-2.9455,0;2.9439,-3.5323,0;3.6421,-3.6438,0;2.7479,2.4323,0;1.8824,2.9332,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;1.9932,-.5163,0;1.1834,-1.1031,0;

Duplicates CHEMBL5191421_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.sdf

Formula	C₁₅H₁₉ClNO₃
MW	296.77
InChIKey	RTHWHVWPCCJFIS-RKBQBAIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	1.7559
PSA	52.14
MR	78.5014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.67225
PM7_Total_Energy_ev	-3429.84054
PM7_Electronic_Energy_ev	-24336.07423
PM7_Dipole_Debye	9.40819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.329
PM7_LUMO_Energy_ev	-5.577
PM7_COSMO_Area_square_ang	316.76
PM7_COSMO_Volue_cubic_ang	358.21
PM7_Electron_Affinity_ev	5.577
PM7_Ionization_Energy_ev	12.329
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-8.953
PM7_Electronigativity_ev	8.953
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	11.8714764514218
OPENEYE_Name	[(2~{R})-2-benzyloxy-4-chloro-5-oxo-2~{H}-furan-3-yl]-isobutyl-ammonium
SMILES	c1ccc(cc1)COC2C(=C(C(=O)O2)Cl)[NH2+]CC(C)C
Canonical_SMILES	CC(C[NH2+]C1=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/p+1/fC15H19ClNO3/h17H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHH/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;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;3.5717,-1.8424,0;3.3487,-3.2389,0;2.3151,2.6828,0;2.1751,-1.6195,0;2.7619,-2.4292,0;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;3.2782,-1.4375,0;3.8651,-2.2472,0;3.9765,-1.549,0;3.7536,-2.9455,0;2.9439,-3.5323,0;3.6421,-3.6438,0;2.7479,2.4323,0;1.8824,2.9332,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;1.9932,-.5163,0;1.1834,-1.1031,0;
Duplicates	CHEMBL5191421_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p7_t0.sdf