CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110633_m2 (11501)

Formula C₂₁H₂₇O₂S

MW 343.5

InChIKey ZTNUWAXJRXYZNM-OZWCYFMSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.43

logP 5.8911

PSA 65.54

MR 103.773

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.13738

PM7_Total_Energy_ev -3713.79894

PM7_Electronic_Energy_ev -26376.65512

PM7_Dipole_Debye 45.53261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.366

PM7_LUMO_Energy_ev 1.164

PM7_COSMO_Area_square_ang 419.09

PM7_COSMO_Volue_cubic_ang 452.84

PM7_Electron_Affinity_ev -1.164

PM7_Ionization_Energy_ev 4.366

PM7_Energy_Gap_ev 5.53

PM7_Global_Hardness_ev 2.765

PM7_Global_Softness_ev 0.3616636528028933

PM7_Chemical_Potential_ev -1.601

PM7_Electronigativity_ev 1.601

PM7_Back_Donation_Energy_ev -0.69125

PM7_Electrophilicity_ev 0.46350831826401445

OPENEYE_Name 7-[5-(4-phenylbutyl)-2-thienyl]heptanoate

SMILES c1ccc(cc1)CCCCc2ccc(s2)CCCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)CCCCc1ccccc1

InChI 1/C21H28O2S/c22-21(23)15-7-2-1-6-13-19-16-17-20(24-19)14-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,16-17H,1-2,6-9,12-15H2,(H,22,23)/p-1/fC21H27O2S/q-1

InChI_3D 1S/C21H28O2S/c22-21(23)15-7-2-1-6-13-19-16-17-20(24-19)14-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,16-17H,1-2,6-9,12-15H2,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,18,19,16,17,4,5,12,14,13,15,7,6,8,10,9,11,22,23,24/E:(4,5)(10,11)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19s20;s11;d11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.9747,3.1154,0;-6.2337,3.787,0;-6.7692,2.1367,0;-5.2776,3.4768,0;-5.8131,1.8265,0;;1.0015,0,0;-5.0624,2.4949,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-4.1112,2.1863,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-3.1601,1.8777,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.183,4.0834,0;8.7159,2.4354,0;.5008,1.5426,0;-7.4503,3.2697,0;-6.3386,4.2759,0;-7.1411,1.8025,0;-4.9072,3.8126,0;-5.7104,1.3371,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;

Duplicates CHEMBL110633_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.sdf

Formula	C₂₁H₂₇O₂S
MW	343.5
InChIKey	ZTNUWAXJRXYZNM-OZWCYFMSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.43
logP	5.8911
PSA	65.54
MR	103.773
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.13738
PM7_Total_Energy_ev	-3713.79894
PM7_Electronic_Energy_ev	-26376.65512
PM7_Dipole_Debye	45.53261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.366
PM7_LUMO_Energy_ev	1.164
PM7_COSMO_Area_square_ang	419.09
PM7_COSMO_Volue_cubic_ang	452.84
PM7_Electron_Affinity_ev	-1.164
PM7_Ionization_Energy_ev	4.366
PM7_Energy_Gap_ev	5.53
PM7_Global_Hardness_ev	2.765
PM7_Global_Softness_ev	0.3616636528028933
PM7_Chemical_Potential_ev	-1.601
PM7_Electronigativity_ev	1.601
PM7_Back_Donation_Energy_ev	-0.69125
PM7_Electrophilicity_ev	0.46350831826401445
OPENEYE_Name	7-[5-(4-phenylbutyl)-2-thienyl]heptanoate
SMILES	c1ccc(cc1)CCCCc2ccc(s2)CCCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)CCCCc1ccccc1
InChI	1/C21H28O2S/c22-21(23)15-7-2-1-6-13-19-16-17-20(24-19)14-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,16-17H,1-2,6-9,12-15H2,(H,22,23)/p-1/fC21H27O2S/q-1
InChI_3D	1S/C21H28O2S/c22-21(23)15-7-2-1-6-13-19-16-17-20(24-19)14-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,16-17H,1-2,6-9,12-15H2,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,18,19,16,17,4,5,12,14,13,15,7,6,8,10,9,11,22,23,24/E:(4,5)(10,11)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19s20;s11;d11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-6.9747,3.1154,0;-6.2337,3.787,0;-6.7692,2.1367,0;-5.2776,3.4768,0;-5.8131,1.8265,0;;1.0015,0,0;-5.0624,2.4949,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-4.1112,2.1863,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-3.1601,1.8777,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.183,4.0834,0;8.7159,2.4354,0;.5008,1.5426,0;-7.4503,3.2697,0;-6.3386,4.2759,0;-7.1411,1.8025,0;-4.9072,3.8126,0;-5.7104,1.3371,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;
Duplicates	CHEMBL110633_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110633_m2.sdf