CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112401_s0 (13595)

Formula C₂₈H₃₄O₅

MW 450.57

InChIKey QTSXBXHUMJOMMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 5.8654

PSA 72.83

MR 130.352

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.96351

PM7_Total_Energy_ev -5374.98105

PM7_Electronic_Energy_ev -51079.43886

PM7_Dipole_Debye 1.05172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 445.16

PM7_COSMO_Volue_cubic_ang 590.59

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 3.038113399676001

OPENEYE_Name [(2~{S},4~{Z})-2-(hydroxymethyl)-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]methyl 4-phenylbenzoate

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)OCC3(CC(=CCCCCCCCC)C(=O)O3)CO

Canonical_SMILES CCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H34O5/c1-2-3-4-5-6-7-9-14-25-19-28(20-29,33-27(25)31)21-32-26(30)24-17-15-23(16-18-24)22-12-10-8-11-13-22/h8,10-18,29H,2-7,9,19-21H2,1H3

InChI_3D 1S/C28H34O5/c1-2-3-4-5-6-7-9-14-25-19-28(20-29,33-27(25)31)21-32-26(30)24-17-15-23(16-18-24)22-12-10-8-11-13-22/h8,10-18,29H,2-7,9,19-21H2,1H3/b25-14-/t28-/m0/s1

AuxInfo 1/0/N:19,23,25,27,28,26,24,1,20,2,3,4,5,15,6,7,8,9,17,21,22,10,11,12,13,16,14,18,32,30,29,33,31/E:(10,11)(12,13)(15,16)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;w13;s12;s13;s17;;s15;s18;s18;s19;s20;s23;s24;s25;s26s27;d14;d16;s14s18;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:10.1296,-2.0432,0;9.3213,-2.6319,0;10.0297,-1.0481,0;8.4037,-2.2215,0;9.1121,-.6377,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;8.2945,-1.2223,0;7.3816,-.8139,0;5.5465,.007,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;10.5861,-2.2473,0;9.3734,-3.1292,0;10.4352,-.7555,0;7.9996,-2.5158,0;9.0622,-.1402,0;6.6254,-1.9,0;7.6872,.4737,0;5.2515,-1.2866,0;6.3142,1.089,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;

Duplicates CHEMBL112401_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.sdf

Formula	C₂₈H₃₄O₅
MW	450.57
InChIKey	QTSXBXHUMJOMMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	5.8654
PSA	72.83
MR	130.352
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.96351
PM7_Total_Energy_ev	-5374.98105
PM7_Electronic_Energy_ev	-51079.43886
PM7_Dipole_Debye	1.05172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	445.16
PM7_COSMO_Volue_cubic_ang	590.59
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	3.038113399676001
OPENEYE_Name	[(2~{S},4~{Z})-2-(hydroxymethyl)-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]methyl 4-phenylbenzoate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)OCC3(CC(=CCCCCCCCC)C(=O)O3)CO
Canonical_SMILES	CCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H34O5/c1-2-3-4-5-6-7-9-14-25-19-28(20-29,33-27(25)31)21-32-26(30)24-17-15-23(16-18-24)22-12-10-8-11-13-22/h8,10-18,29H,2-7,9,19-21H2,1H3
InChI_3D	1S/C28H34O5/c1-2-3-4-5-6-7-9-14-25-19-28(20-29,33-27(25)31)21-32-26(30)24-17-15-23(16-18-24)22-12-10-8-11-13-22/h8,10-18,29H,2-7,9,19-21H2,1H3/b25-14-/t28-/m0/s1
AuxInfo	1/0/N:19,23,25,27,28,26,24,1,20,2,3,4,5,15,6,7,8,9,17,21,22,10,11,12,13,16,14,18,32,30,29,33,31/E:(10,11)(12,13)(15,16)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;w13;s12;s13;s17;;s15;s18;s18;s19;s20;s23;s24;s25;s26s27;d14;d16;s14s18;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:10.1296,-2.0432,0;9.3213,-2.6319,0;10.0297,-1.0481,0;8.4037,-2.2215,0;9.1121,-.6377,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;8.2945,-1.2223,0;7.3816,-.8139,0;5.5465,.007,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;10.5861,-2.2473,0;9.3734,-3.1292,0;10.4352,-.7555,0;7.9996,-2.5158,0;9.0622,-.1402,0;6.6254,-1.9,0;7.6872,.4737,0;5.2515,-1.2866,0;6.3142,1.089,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;
Duplicates	CHEMBL112401_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112401_s0.sdf