CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181088 (96780)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey XVTXMBZTDMASHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 4.5554

PSA 46.53

MR 100.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.42721

PM7_Total_Energy_ev -3896.29774

PM7_Electronic_Energy_ev -32735.83274

PM7_Dipole_Debye 5.15536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 376.83

PM7_COSMO_Volue_cubic_ang 481.72

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.1315

PM7_Electronigativity_ev 4.1315

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 1.7512354827126295

OPENEYE_Name (3~{R},4~{R},5~{R})-3-[(11~{E})-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyl-tetrahydrofuran-2-one

SMILES C(#CCCCCCCCCC1C(=O)OC(C1O)C)C=CCCC=C

Canonical_SMILES C=CCC/C=C/C#CCCCCCCCC[C@H]1C(=O)O[C@@H]([C@@H]1O)C

InChI 1/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,10-17H2,2H3

InChI_3D 1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,10-17H2,2H3/b7-6+/t18-,19-,20+/m1/s1

AuxInfo 1/0/N:4,11,6,13,14,7,5,1,2,12,16,18,20,21,19,17,15,10,8,9,3,24,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;d4;w5;s3;s8;s9;s10;s2;s6;s7s13;s8;s12;s15;s16;s17;s18;s19s20;d3;s3s10;s9;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:-10.519,-2.2166,0;-9.5405,-2.0104,0;-.3065,.9518,0;-15.4115,-3.2476,0;-11.4975,-2.4228,0;-15.1009,-2.2971,0;-12.1653,-1.6785,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-8.562,-1.8042,0;-14.1223,-2.0909,0;-13.1438,-1.8847,0;-1.7124,-.3609,0;-7.5835,-1.598,0;-2.6909,-.567,0;-6.6049,-1.3918,0;-3.6694,-.7732,0;-5.6264,-1.1856,0;-4.6479,-.9794,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;-15.9008,-3.3507,0;-15.0776,-3.6198,0;-11.6528,-2.8981,0;-15.4348,-1.925,0;-12.01,-1.2033,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-8.6651,-1.315,0;-8.4589,-2.2935,0;-14.0192,-2.5802,0;-14.2254,-1.6017,0;-13.2469,-1.3955,0;-13.0407,-2.374,0;-1.6093,-.8501,0;-1.8155,.1284,0;-7.6866,-1.1088,0;-7.4804,-2.0873,0;-2.5878,-1.0563,0;-2.794,-.0778,0;-6.708,-.9026,0;-6.5018,-1.8811,0;-3.5663,-1.2625,0;-3.7725,-.284,0;-5.7295,-.6964,0;-5.5233,-1.6749,0;-4.5448,-1.4687,0;-4.751,-.4902,0;2.8664,-.8424,0;

Duplicates ChEBI181088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	XVTXMBZTDMASHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	4.5554
PSA	46.53
MR	100.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.42721
PM7_Total_Energy_ev	-3896.29774
PM7_Electronic_Energy_ev	-32735.83274
PM7_Dipole_Debye	5.15536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	376.83
PM7_COSMO_Volue_cubic_ang	481.72
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.1315
PM7_Electronigativity_ev	4.1315
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	1.7512354827126295
OPENEYE_Name	(3~{R},4~{R},5~{R})-3-[(11~{E})-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyl-tetrahydrofuran-2-one
SMILES	C(#CCCCCCCCCC1C(=O)OC(C1O)C)C=CCCC=C
Canonical_SMILES	C=CCC/C=C/C#CCCCCCCCC[C@H]1C(=O)O[C@@H]([C@@H]1O)C
InChI	1/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,10-17H2,2H3
InChI_3D	1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,10-17H2,2H3/b7-6+/t18-,19-,20+/m1/s1
AuxInfo	1/0/N:4,11,6,13,14,7,5,1,2,12,16,18,20,21,19,17,15,10,8,9,3,24,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;d4;w5;s3;s8;s9;s10;s2;s6;s7s13;s8;s12;s15;s16;s17;s18;s19s20;d3;s3s10;s9;s4;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:-10.519,-2.2166,0;-9.5405,-2.0104,0;-.3065,.9518,0;-15.4115,-3.2476,0;-11.4975,-2.4228,0;-15.1009,-2.2971,0;-12.1653,-1.6785,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-8.562,-1.8042,0;-14.1223,-2.0909,0;-13.1438,-1.8847,0;-1.7124,-.3609,0;-7.5835,-1.598,0;-2.6909,-.567,0;-6.6049,-1.3918,0;-3.6694,-.7732,0;-5.6264,-1.1856,0;-4.6479,-.9794,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;-15.9008,-3.3507,0;-15.0776,-3.6198,0;-11.6528,-2.8981,0;-15.4348,-1.925,0;-12.01,-1.2033,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-8.6651,-1.315,0;-8.4589,-2.2935,0;-14.0192,-2.5802,0;-14.2254,-1.6017,0;-13.2469,-1.3955,0;-13.0407,-2.374,0;-1.6093,-.8501,0;-1.8155,.1284,0;-7.6866,-1.1088,0;-7.4804,-2.0873,0;-2.5878,-1.0563,0;-2.794,-.0778,0;-6.708,-.9026,0;-6.5018,-1.8811,0;-3.5663,-1.2625,0;-3.7725,-.284,0;-5.7295,-.6964,0;-5.5233,-1.6749,0;-4.5448,-1.4687,0;-4.751,-.4902,0;2.8664,-.8424,0;
Duplicates	ChEBI181088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181088.sdf