CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101824_s0 (1964)

Formula C₂₁H₂₉ClO₄

MW 380.91

InChIKey JEIUHLQCZMJKSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

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 4.56

logP 4.6089

PSA 55.76

MR 103.724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.44036

PM7_Total_Energy_ev -4420.25724

PM7_Electronic_Energy_ev -37758.83427

PM7_Dipole_Debye 3.76563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 385.64

PM7_COSMO_Volue_cubic_ang 470.73

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.493607601594508

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

SMILES c1c(cc(c(c1C)OCC2CC(CC(=O)O2)O)C(C3CCCCC3)Cl)C

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(C)cc(cc2[C@@H](C2CCCCC2)Cl)C)OC(=O)C1

InChI 1/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3

InChI_3D 1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,20-/m1/s1

AuxInfo 1/0/N:18,19,9,10,11,12,13,1,2,14,8,20,3,4,15,16,17,5,7,21,6,26,24,22,25,23/E:(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s9;s9;s10;s11;;s12s13;s8s14;s14;s3;s4;s17;s5s15;d7;s7s17;s16;s6s20;s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:4.4419,3.6548,0;4.1474,5.3647,0;4.7849,4.5942,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;-.8675,1.5027,0;-.8675,.4975,0;1.4214,9.3231,0;2.2845,8.8179,0;.5496,8.8333,0;2.2756,7.8128,0;.5407,7.8281,0;.8675,.4975,0;1.4036,7.3128,0;;.8675,1.5027,0;5.7704,4.764,0;2.8512,1.8403,0;1.4725,3.1448,0;2.5193,5.9645,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;1.7488,5.327,0;4.7624,3.271,0;4.3209,5.8336,0;-1.0376,.0273,0;-1.36,.5838,0;1.1038,9.7092,0;1.7458,9.7035,0;2.4587,9.2866,0;2.7762,8.7272,0;.0563,8.7513,0;.3836,9.3049,0;2.7686,7.8962,0;2.4443,7.3421,0;.3637,7.3605,0;.0492,7.9203,0;1.36,.5838,0;1.0376,.0273,0;1.0781,6.9332,0;-.321,-.3833,0;1.3597,1.4149,0;5.6855,5.2567,0;5.8553,4.2712,0;6.2631,4.8489,0;2.3815,2.0118,0;3.3208,1.6688,0;2.6797,1.3706,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9045,6.2832,0;.9521,-1.8113,0;

Duplicates CHEMBL101824_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.sdf

Formula	C₂₁H₂₉ClO₄
MW	380.91
InChIKey	JEIUHLQCZMJKSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
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	4.56
logP	4.6089
PSA	55.76
MR	103.724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.44036
PM7_Total_Energy_ev	-4420.25724
PM7_Electronic_Energy_ev	-37758.83427
PM7_Dipole_Debye	3.76563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	385.64
PM7_COSMO_Volue_cubic_ang	470.73
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.493607601594508
OPENEYE_Name	(4~{R},6~{S})-6-[[2-[(~{R})-chloro(cyclohexyl)methyl]-4,6-dimethyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1c(cc(c(c1C)OCC2CC(CC(=O)O2)O)C(C3CCCCC3)Cl)C
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(C)cc(cc2[C@@H](C2CCCCC2)Cl)C)OC(=O)C1
InChI	1/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3
InChI_3D	1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,20-/m1/s1
AuxInfo	1/0/N:18,19,9,10,11,12,13,1,2,14,8,20,3,4,15,16,17,5,7,21,6,26,24,22,25,23/E:(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s9;s9;s10;s11;;s12s13;s8s14;s14;s3;s4;s17;s5s15;d7;s7s17;s16;s6s20;s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:4.4419,3.6548,0;4.1474,5.3647,0;4.7849,4.5942,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;-.8675,1.5027,0;-.8675,.4975,0;1.4214,9.3231,0;2.2845,8.8179,0;.5496,8.8333,0;2.2756,7.8128,0;.5407,7.8281,0;.8675,.4975,0;1.4036,7.3128,0;;.8675,1.5027,0;5.7704,4.764,0;2.8512,1.8403,0;1.4725,3.1448,0;2.5193,5.9645,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;1.7488,5.327,0;4.7624,3.271,0;4.3209,5.8336,0;-1.0376,.0273,0;-1.36,.5838,0;1.1038,9.7092,0;1.7458,9.7035,0;2.4587,9.2866,0;2.7762,8.7272,0;.0563,8.7513,0;.3836,9.3049,0;2.7686,7.8962,0;2.4443,7.3421,0;.3637,7.3605,0;.0492,7.9203,0;1.36,.5838,0;1.0376,.0273,0;1.0781,6.9332,0;-.321,-.3833,0;1.3597,1.4149,0;5.6855,5.2567,0;5.8553,4.2712,0;6.2631,4.8489,0;2.3815,2.0118,0;3.3208,1.6688,0;2.6797,1.3706,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9045,6.2832,0;.9521,-1.8113,0;
Duplicates	CHEMBL101824_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101824_s0.sdf