CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187960 (102325)

Formula C₃₂H₅₈O₅

MW 522.81

InChIKey GZCNJZBJTMDVCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 30

Unbranched_Chain 16

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 2

XLogP3 0

XLogP 9.8

logP 8.778

PSA 72.83

MR 158.722

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.67533

PM7_Total_Energy_ev -6192.32342

PM7_Electronic_Energy_ev -67984.43484

PM7_Dipole_Debye 2.04734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.956

PM7_COSMO_Area_square_ang 553.42

PM7_COSMO_Volue_cubic_ang 773.44

PM7_Electron_Affinity_ev -0.956

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.59

PM7_Global_Hardness_ev 5.295

PM7_Global_Softness_ev 0.18885741265344666

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.32375

PM7_Electrophilicity_ev 1.7778017941454203

OPENEYE_Name [(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO

InChI 1/C32H58O5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30,33H,3-8,10,12-13,16-29H2,1-2H3

InChI_3D 1S/C32H58O5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30,33H,3-8,10,12-13,16-29H2,1-2H3/b11-9-,15-14-/t30-/m0/s1

AuxInfo 1/0/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,35,33,34,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;s30s31;d5;d6;s30;s5s31;s6s32;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-10.7942,1.6962,0;-8.5622,-.9019,0;1.5,-4.3301,0;-16.2942,11.2224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-11.2942,2.5622,0;-7.6962,-.4019,0;1,-3.4641,0;-15.7942,10.3564,0;.5,-2.5981,0;-3.366,2.0981,0;-11.7942,3.4282,0;-6.8301,.0981,0;-15.2942,9.4904,0;-4.2321,1.5981,0;-12.2942,4.2942,0;-5.9641,.5981,0;-14.7942,8.6244,0;-5.0981,1.0981,0;-12.7942,5.1603,0;-14.2942,7.7583,0;-13.2942,6.0263,0;-13.7942,6.8923,0;-9.7942,-1.7679,0;-10.7942,-.0359,0;-10.2942,-.9019,0;-9.7942,1.6962,0;-8.5622,-1.9019,0;-9.2942,-2.634,0;-11.2942,.8301,0;-9.4282,-.4019,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-15.8612,11.4724,0;-16.7272,10.9724,0;-16.5442,11.6554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.067,2.8481,0;-10.8612,2.8122,0;-11.7272,2.3122,0;-7.4462,-.8349,0;-7.9462,.0311,0;1.433,-3.2141,0;.567,-3.7141,0;-16.2272,10.1064,0;-15.3612,10.6064,0;.933,-2.3481,0;.067,-2.8481,0;-3.616,2.5311,0;-3.116,1.6651,0;-11.3612,3.6782,0;-12.2272,3.1782,0;-6.5801,-.3349,0;-7.0801,.5311,0;-15.7272,9.2404,0;-14.8612,9.7404,0;-4.4821,2.0311,0;-3.9821,1.1651,0;-11.8612,4.5442,0;-12.7272,4.0442,0;-5.7141,.1651,0;-6.2141,1.0311,0;-15.2272,8.3744,0;-14.3612,8.8744,0;-5.3481,1.5311,0;-4.8481,.6651,0;-12.3612,5.4103,0;-13.2272,4.9103,0;-14.7272,7.5083,0;-13.8612,8.0083,0;-12.8612,6.2763,0;-13.7272,5.7763,0;-14.2272,6.6423,0;-13.3612,7.1423,0;-10.2272,-2.0179,0;-9.3612,-1.5179,0;-10.3612,.2141,0;-11.2272,-.2859,0;-10.7272,-1.1519,0;-9.5442,-3.067,0;

Duplicates ChEBI187960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.sdf

Formula	C₃₂H₅₈O₅
MW	522.81
InChIKey	GZCNJZBJTMDVCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	30
Unbranched_Chain	16
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	2
XLogP3	0
XLogP	9.8
logP	8.778
PSA	72.83
MR	158.722
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.67533
PM7_Total_Energy_ev	-6192.32342
PM7_Electronic_Energy_ev	-67984.43484
PM7_Dipole_Debye	2.04734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.956
PM7_COSMO_Area_square_ang	553.42
PM7_COSMO_Volue_cubic_ang	773.44
PM7_Electron_Affinity_ev	-0.956
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.59
PM7_Global_Hardness_ev	5.295
PM7_Global_Softness_ev	0.18885741265344666
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.32375
PM7_Electrophilicity_ev	1.7778017941454203
OPENEYE_Name	[(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO
InChI	1/C32H58O5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30,33H,3-8,10,12-13,16-29H2,1-2H3
InChI_3D	1S/C32H58O5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,30,33H,3-8,10,12-13,16-29H2,1-2H3/b11-9-,15-14-/t30-/m0/s1
AuxInfo	1/0/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,31,32,5,6,35,33,34,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;s30s31;d5;d6;s30;s5s31;s6s32;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-10.7942,1.6962,0;-8.5622,-.9019,0;1.5,-4.3301,0;-16.2942,11.2224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-11.2942,2.5622,0;-7.6962,-.4019,0;1,-3.4641,0;-15.7942,10.3564,0;.5,-2.5981,0;-3.366,2.0981,0;-11.7942,3.4282,0;-6.8301,.0981,0;-15.2942,9.4904,0;-4.2321,1.5981,0;-12.2942,4.2942,0;-5.9641,.5981,0;-14.7942,8.6244,0;-5.0981,1.0981,0;-12.7942,5.1603,0;-14.2942,7.7583,0;-13.2942,6.0263,0;-13.7942,6.8923,0;-9.7942,-1.7679,0;-10.7942,-.0359,0;-10.2942,-.9019,0;-9.7942,1.6962,0;-8.5622,-1.9019,0;-9.2942,-2.634,0;-11.2942,.8301,0;-9.4282,-.4019,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-15.8612,11.4724,0;-16.7272,10.9724,0;-16.5442,11.6554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.067,2.8481,0;-10.8612,2.8122,0;-11.7272,2.3122,0;-7.4462,-.8349,0;-7.9462,.0311,0;1.433,-3.2141,0;.567,-3.7141,0;-16.2272,10.1064,0;-15.3612,10.6064,0;.933,-2.3481,0;.067,-2.8481,0;-3.616,2.5311,0;-3.116,1.6651,0;-11.3612,3.6782,0;-12.2272,3.1782,0;-6.5801,-.3349,0;-7.0801,.5311,0;-15.7272,9.2404,0;-14.8612,9.7404,0;-4.4821,2.0311,0;-3.9821,1.1651,0;-11.8612,4.5442,0;-12.7272,4.0442,0;-5.7141,.1651,0;-6.2141,1.0311,0;-15.2272,8.3744,0;-14.3612,8.8744,0;-5.3481,1.5311,0;-4.8481,.6651,0;-12.3612,5.4103,0;-13.2272,4.9103,0;-14.7272,7.5083,0;-13.8612,8.0083,0;-12.8612,6.2763,0;-13.7272,5.7763,0;-14.2272,6.6423,0;-13.3612,7.1423,0;-10.2272,-2.0179,0;-9.3612,-1.5179,0;-10.3612,.2141,0;-11.2272,-.2859,0;-10.7272,-1.1519,0;-9.5442,-3.067,0;
Duplicates	ChEBI187960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187960.sdf