CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191796_s0 (105549)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey PBBONDCKOKLJIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 16

Chiral_Centers 1

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 6.2

logP 5.6015

PSA 46.53

MR 101.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.15434

PM7_Total_Energy_ev -3924.4347

PM7_Electronic_Energy_ev -28722.84199

PM7_Dipole_Debye 2.76946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 438.68

PM7_COSMO_Volue_cubic_ang 469.15

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 2.8581310885101705

OPENEYE_Name (3~{Z},4~{S})-3-[(~{Z})-hexadec-11-enylidene]-4-hydroxy-5-methylene-tetrahydrofuran-2-one

SMILES C1(=CCCCCCCCCCC=CCCCC)C(=O)OC(=C)C1O

Canonical_SMILES CCCC/C=CCCCCCCCCC/C=C/1C(=O)OC(=C)[C@H]1O

InChI 1/C21H34O3/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/h6-7,17,20,22H,2-5,8-16H2,1H3

InChI_3D 1S/C21H34O3/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/h6-7,17,20,22H,2-5,8-16H2,1H3/b7-6-,19-17-/t20-/m1/s1

AuxInfo 1/0/N:9,4,13,15,11,6,7,12,16,18,20,21,19,17,14,10,5,3,1,8,2,24,22,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;;w6;s1s3;;s5;s6;s7;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;d2;s2s3;s8;s4;s4;s5;s6;s7;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;s21;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-11.1215,-.5582,0;-10.5327,.2501,0;1.0015,0,0;-15.0991,-.1348,0;-1.5832,-.7024,0;-12.1159,-.4523,0;-9.5383,.1443,0;-14.1047,-.2407,0;-2.5776,-.5966,0;-13.1103,-.3465,0;-8.5439,.0384,0;-3.572,-.4907,0;-7.5495,-.0674,0;-4.5664,-.3849,0;-6.5551,-.1732,0;-5.5608,-.2791,0;-1.2577,1.2604,0;.5008,1.5426,0;1.9793,-.2095,0;2.6359,.9244,0;2.3694,1.7484,0;-.3861,-1.2653,0;-10.9188,-1.0152,0;-10.7355,.7071,0;.9488,-.4972,0;-15.0462,.3624,0;-15.152,-.632,0;-15.5963,-.0819,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-12.063,.0449,0;-12.1688,-.9495,0;-9.5912,-.3529,0;-9.4854,.6414,0;-14.1576,-.7379,0;-14.0518,.2565,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.0574,.1507,0;-13.1632,-.8437,0;-8.5968,-.4588,0;-8.491,.5356,0;-3.5191,.0064,0;-3.6249,-.9879,0;-7.6024,-.5646,0;-7.4966,.4298,0;-4.5135,.1123,0;-4.6193,-.8821,0;-6.6081,-.6704,0;-6.5022,.3239,0;-5.5078,.2181,0;-5.6137,-.7763,0;2.1331,-.6853,0;

Duplicates ChEBI191796_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	PBBONDCKOKLJIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	16
Chiral_Centers	1
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	6.2
logP	5.6015
PSA	46.53
MR	101.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.15434
PM7_Total_Energy_ev	-3924.4347
PM7_Electronic_Energy_ev	-28722.84199
PM7_Dipole_Debye	2.76946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	438.68
PM7_COSMO_Volue_cubic_ang	469.15
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	2.8581310885101705
OPENEYE_Name	(3~{Z},4~{S})-3-[(~{Z})-hexadec-11-enylidene]-4-hydroxy-5-methylene-tetrahydrofuran-2-one
SMILES	C1(=CCCCCCCCCCC=CCCCC)C(=O)OC(=C)C1O
Canonical_SMILES	CCCC/C=CCCCCCCCCC/C=C/1C(=O)OC(=C)[C@H]1O
InChI	1/C21H34O3/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/h6-7,17,20,22H,2-5,8-16H2,1H3
InChI_3D	1S/C21H34O3/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/h6-7,17,20,22H,2-5,8-16H2,1H3/b7-6-,19-17-/t20-/m1/s1
AuxInfo	1/0/N:9,4,13,15,11,6,7,12,16,18,20,21,19,17,14,10,5,3,1,8,2,24,22,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;;w6;s1s3;;s5;s6;s7;s9;s10;s11s13;s12;s14;s16;s17;s18;s19s20;d2;s2s3;s8;s4;s4;s5;s6;s7;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;s21;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-11.1215,-.5582,0;-10.5327,.2501,0;1.0015,0,0;-15.0991,-.1348,0;-1.5832,-.7024,0;-12.1159,-.4523,0;-9.5383,.1443,0;-14.1047,-.2407,0;-2.5776,-.5966,0;-13.1103,-.3465,0;-8.5439,.0384,0;-3.572,-.4907,0;-7.5495,-.0674,0;-4.5664,-.3849,0;-6.5551,-.1732,0;-5.5608,-.2791,0;-1.2577,1.2604,0;.5008,1.5426,0;1.9793,-.2095,0;2.6359,.9244,0;2.3694,1.7484,0;-.3861,-1.2653,0;-10.9188,-1.0152,0;-10.7355,.7071,0;.9488,-.4972,0;-15.0462,.3624,0;-15.152,-.632,0;-15.5963,-.0819,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-12.063,.0449,0;-12.1688,-.9495,0;-9.5912,-.3529,0;-9.4854,.6414,0;-14.1576,-.7379,0;-14.0518,.2565,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.0574,.1507,0;-13.1632,-.8437,0;-8.5968,-.4588,0;-8.491,.5356,0;-3.5191,.0064,0;-3.6249,-.9879,0;-7.6024,-.5646,0;-7.4966,.4298,0;-4.5135,.1123,0;-4.6193,-.8821,0;-6.6081,-.6704,0;-6.5022,.3239,0;-5.5078,.2181,0;-5.6137,-.7763,0;2.1331,-.6853,0;
Duplicates	ChEBI191796_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191796_s0.sdf