CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100550_s0 (569)

Formula C₁₉H₂₄Cl₂O₄

MW 387.3

InChIKey BFGMYVDTHQYEGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.5615

PSA 55.76

MR 99.0158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.71055

PM7_Total_Energy_ev -4373.40414

PM7_Electronic_Energy_ev -35951.73443

PM7_Dipole_Debye 3.12572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 457.37

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.990590750581202

OPENEYE_Name (4~{R},6~{S})-6-[[2,4-dichloro-6-(cyclohexylmethyl)phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1c(c(c(cc1Cl)Cl)OCC2CC(CC(=O)O2)O)CC3CCCCC3

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(Cl)cc(cc2CC2CCCCC2)Cl)OC(=O)C1

InChI 1/C19H24Cl2O4/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)24-11-16-9-15(22)10-18(23)25-16/h7-8,12,15-16,22H,1-6,9-11H2

InChI_3D 1S/C19H24Cl2O4/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)24-11-16-9-15(22)10-18(23)25-16/h7-8,12,15-16,22H,1-6,9-11H2/t15-,16+/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,18,1,2,14,8,19,15,3,5,16,17,6,7,4,24,25,22,20,23,21/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;;s9;s9;s10;s11;;s12s13;s8s14;s14;s3s15;s17;d7;s7s17;s16;s4s19;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s22;/rC:4.1339,5.367,0;4.4335,3.6579,0;3.1484,5.1971,0;2.8037,4.2529,0;4.7782,4.6021,0;3.4445,3.4785,0;-.8675,1.5027,0;-.8675,.4975,0;1.3947,9.3184,0;2.26,8.8171,0;.5251,8.8248,0;2.2556,7.8119,0;.5206,7.8196,0;.8675,.4975,0;1.3859,7.3081,0;;.8675,1.5027,0;2.5075,5.9648,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.7629,4.7762,0;3.1015,2.5391,0;4.3054,5.8367,0;4.7556,3.2755,0;-1.0376,.0273,0;-1.36,.5838,0;1.0754,9.7032,0;1.7174,9.7004,0;2.4322,9.2866,0;2.7521,8.7286,0;.0322,8.7406,0;.357,9.2957,0;2.7482,7.8976,0;2.4264,7.342,0;.3457,7.3512,0;.0288,7.9095,0;1.36,.5838,0;1.0376,.0273,0;1.0621,6.9271,0;-.321,-.3833,0;1.3597,1.4149,0;2.1237,5.6443,0;2.8913,6.2852,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;

Duplicates CHEMBL100550_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.sdf

Formula	C₁₉H₂₄Cl₂O₄
MW	387.3
InChIKey	BFGMYVDTHQYEGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.5615
PSA	55.76
MR	99.0158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.71055
PM7_Total_Energy_ev	-4373.40414
PM7_Electronic_Energy_ev	-35951.73443
PM7_Dipole_Debye	3.12572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	457.37
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.990590750581202
OPENEYE_Name	(4~{R},6~{S})-6-[[2,4-dichloro-6-(cyclohexylmethyl)phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1c(c(c(cc1Cl)Cl)OCC2CC(CC(=O)O2)O)CC3CCCCC3
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(Cl)cc(cc2CC2CCCCC2)Cl)OC(=O)C1
InChI	1/C19H24Cl2O4/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)24-11-16-9-15(22)10-18(23)25-16/h7-8,12,15-16,22H,1-6,9-11H2
InChI_3D	1S/C19H24Cl2O4/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)24-11-16-9-15(22)10-18(23)25-16/h7-8,12,15-16,22H,1-6,9-11H2/t15-,16+/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,18,1,2,14,8,19,15,3,5,16,17,6,7,4,24,25,22,20,23,21/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s7;;s9;s9;s10;s11;;s12s13;s8s14;s14;s3s15;s17;d7;s7s17;s16;s4s19;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s22;/rC:4.1339,5.367,0;4.4335,3.6579,0;3.1484,5.1971,0;2.8037,4.2529,0;4.7782,4.6021,0;3.4445,3.4785,0;-.8675,1.5027,0;-.8675,.4975,0;1.3947,9.3184,0;2.26,8.8171,0;.5251,8.8248,0;2.2556,7.8119,0;.5206,7.8196,0;.8675,.4975,0;1.3859,7.3081,0;;.8675,1.5027,0;2.5075,5.9648,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.7629,4.7762,0;3.1015,2.5391,0;4.3054,5.8367,0;4.7556,3.2755,0;-1.0376,.0273,0;-1.36,.5838,0;1.0754,9.7032,0;1.7174,9.7004,0;2.4322,9.2866,0;2.7521,8.7286,0;.0322,8.7406,0;.357,9.2957,0;2.7482,7.8976,0;2.4264,7.342,0;.3457,7.3512,0;.0288,7.9095,0;1.36,.5838,0;1.0376,.0273,0;1.0621,6.9271,0;-.321,-.3833,0;1.3597,1.4149,0;2.1237,5.6443,0;2.8913,6.2852,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;
Duplicates	CHEMBL100550_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100550_s0.sdf