CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108479_s0 (9077)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey KFPRCNRSRSFVQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 4.53

logP 4.3208

PSA 72.83

MR 104.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.08199

PM7_Total_Energy_ev -4543.37414

PM7_Electronic_Energy_ev -36316.9973

PM7_Dipole_Debye 2.86266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.317

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 455.87

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 10.317

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 2.7426976991588323

OPENEYE_Name [(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 3-methylbutanoate

SMILES C1(=CCCCCCCCCC)C(=O)OC(C1)(CO)COC(=O)CC(C)C

Canonical_SMILES CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)CC(C)C

InChI 1/C21H36O5/c1-4-5-6-7-8-9-10-11-12-18-14-21(15-22,26-20(18)24)16-25-19(23)13-17(2)3/h12,17,22H,4-11,13-16H2,1-3H3

InChI_3D 1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-18-14-21(15-22,26-20(18)24)16-25-19(23)13-17(2)3/h12,17,22H,4-11,13-16H2,1-3H3/b18-12-/t21-/m0/s1

AuxInfo 1/0/N:7,8,9,14,16,18,20,19,17,15,10,3,11,5,12,13,21,1,4,2,6,25,23,22,26,24/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;s3;s4;s6;s6;s7;s10;s14;s15;s16;s17;s18s19;s8s9s11;d2;d4;s2s6;s12;s4s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;6.8676,.5115,0;7.3722,-.8097,0;-1.5832,-.7024,0;5.5465,.007,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;6.4593,-.4014,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;6.4112,.7156,0;7.0718,.9679,0;7.3241,.3073,0;7.5763,-.3533,0;7.168,-1.2661,0;7.8286,-1.0139,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;5.7506,.4634,0;5.3423,-.4495,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;6.2552,-.8578,0;2.0656,3.1161,0;

Duplicates CHEMBL108479_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	KFPRCNRSRSFVQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	4.53
logP	4.3208
PSA	72.83
MR	104.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.08199
PM7_Total_Energy_ev	-4543.37414
PM7_Electronic_Energy_ev	-36316.9973
PM7_Dipole_Debye	2.86266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.317
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	455.87
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	10.317
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	2.7426976991588323
OPENEYE_Name	[(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 3-methylbutanoate
SMILES	C1(=CCCCCCCCCC)C(=O)OC(C1)(CO)COC(=O)CC(C)C
Canonical_SMILES	CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)CC(C)C
InChI	1/C21H36O5/c1-4-5-6-7-8-9-10-11-12-18-14-21(15-22,26-20(18)24)16-25-19(23)13-17(2)3/h12,17,22H,4-11,13-16H2,1-3H3
InChI_3D	1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-18-14-21(15-22,26-20(18)24)16-25-19(23)13-17(2)3/h12,17,22H,4-11,13-16H2,1-3H3/b18-12-/t21-/m0/s1
AuxInfo	1/0/N:7,8,9,14,16,18,20,19,17,15,10,3,11,5,12,13,21,1,4,2,6,25,23,22,26,24/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;s3;s4;s6;s6;s7;s10;s14;s15;s16;s17;s18s19;s8s9s11;d2;d4;s2s6;s12;s4s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;6.8676,.5115,0;7.3722,-.8097,0;-1.5832,-.7024,0;5.5465,.007,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;6.4593,-.4014,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;6.4112,.7156,0;7.0718,.9679,0;7.3241,.3073,0;7.5763,-.3533,0;7.168,-1.2661,0;7.8286,-1.0139,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;5.7506,.4634,0;5.3423,-.4495,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;6.2552,-.8578,0;2.0656,3.1161,0;
Duplicates	CHEMBL108479_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108479_s0.sdf