CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101633_m2_s0 (1742)

Formula C₁₉H₂₅Cl₂O₅

MW 404.31

InChIKey JFBQKTMQLRVNBD-KVZOZCFQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.0816

PSA 86.99

MR 102.778

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.91734

PM7_Total_Energy_ev -4684.74867

PM7_Electronic_Energy_ev -38774.60807

PM7_Dipole_Debye 16.03255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.259

PM7_LUMO_Energy_ev 1.406

PM7_COSMO_Area_square_ang 379.76

PM7_COSMO_Volue_cubic_ang 474.68

PM7_Electron_Affinity_ev -1.406

PM7_Ionization_Energy_ev 5.259

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -1.9265

PM7_Electronigativity_ev 1.9265

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 0.5568495498874718

OPENEYE_Name (3~{R},5~{S})-6-[2,4-dichloro-6-(cyclohexylmethyl)phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1c(c(c(cc1Cl)Cl)OCC(CC(CC(=O)[O-])O)O)CC2CCCCC2

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1CC1CCCCC1)Cl

InChI 1/C19H26Cl2O5/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)26-11-16(23)9-15(22)10-18(24)25/h7-8,12,15-16,22-23H,1-6,9-11H2,(H,24,25)/p-1/fC19H25Cl2O5/q-1

InChI_3D 1S/C19H26Cl2O5/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)26-11-16(23)9-15(22)10-18(24)25/h7-8,12,15-16,22-23H,1-6,9-11H2,(H,24,25)/t15-,16+/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,14,1,2,16,15,17,13,3,5,18,19,6,7,4,25,26,22,23,20,21,24/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCO-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s8;s8;s9;s10;s11s12;s3s13;s7;;;s15s16;s16s17;s7;d7;s18;s19;s4s17;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7527,8.0001,0;-3.9282,-2.7725,0;-2.9435,-2.5983,0;-4.5758,-2.0105,0;-2.6029,-1.6525,0;-4.2353,-1.0647,0;-3.2471,-.881,0;-1.7328,-.0038,0;-1.7497,7.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;-.8882,8.5027,0;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-4.3601,-3.0243,0;-3.756,-3.2419,0;-2.9427,-3.0983,0;-2.4508,-2.6839,0;-5.0099,-1.7624,0;-4.8952,-2.3952,0;-2.1695,-1.9019,0;-2.2813,-1.2697,0;-4.239,-.5647,0;-4.7281,-.9805,0;-3.4206,-.412,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-1.2409,4.0016,0;-2.9981,6.4294,0;-2.9922,4.4295,0;

Duplicates CHEMBL101633_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.sdf

Formula	C₁₉H₂₅Cl₂O₅
MW	404.31
InChIKey	JFBQKTMQLRVNBD-KVZOZCFQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.0816
PSA	86.99
MR	102.778
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.91734
PM7_Total_Energy_ev	-4684.74867
PM7_Electronic_Energy_ev	-38774.60807
PM7_Dipole_Debye	16.03255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.259
PM7_LUMO_Energy_ev	1.406
PM7_COSMO_Area_square_ang	379.76
PM7_COSMO_Volue_cubic_ang	474.68
PM7_Electron_Affinity_ev	-1.406
PM7_Ionization_Energy_ev	5.259
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-1.9265
PM7_Electronigativity_ev	1.9265
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	0.5568495498874718
OPENEYE_Name	(3~{R},5~{S})-6-[2,4-dichloro-6-(cyclohexylmethyl)phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1c(c(c(cc1Cl)Cl)OCC(CC(CC(=O)[O-])O)O)CC2CCCCC2
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1CC1CCCCC1)Cl
InChI	1/C19H26Cl2O5/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)26-11-16(23)9-15(22)10-18(24)25/h7-8,12,15-16,22-23H,1-6,9-11H2,(H,24,25)/p-1/fC19H25Cl2O5/q-1
InChI_3D	1S/C19H26Cl2O5/c20-14-7-13(6-12-4-2-1-3-5-12)19(17(21)8-14)26-11-16(23)9-15(22)10-18(24)25/h7-8,12,15-16,22-23H,1-6,9-11H2,(H,24,25)/t15-,16+/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,14,1,2,16,15,17,13,3,5,18,19,6,7,4,25,26,22,23,20,21,24/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCO-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s8;s8;s9;s10;s11s12;s3s13;s7;;;s15s16;s16s17;s7;d7;s18;s19;s4s17;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7527,8.0001,0;-3.9282,-2.7725,0;-2.9435,-2.5983,0;-4.5758,-2.0105,0;-2.6029,-1.6525,0;-4.2353,-1.0647,0;-3.2471,-.881,0;-1.7328,-.0038,0;-1.7497,7.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;-.8882,8.5027,0;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-4.3601,-3.0243,0;-3.756,-3.2419,0;-2.9427,-3.0983,0;-2.4508,-2.6839,0;-5.0099,-1.7624,0;-4.8952,-2.3952,0;-2.1695,-1.9019,0;-2.2813,-1.2697,0;-4.239,-.5647,0;-4.7281,-.9805,0;-3.4206,-.412,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-1.2409,4.0016,0;-2.9981,6.4294,0;-2.9922,4.4295,0;
Duplicates	CHEMBL101633_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101633_m2_s0.sdf