CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188862 (103145)

Formula C₃₄H₆₆O₃

MW 522.89

InChIKey WFUUAMNTKSEQBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 32

Unbranched_Chain 31

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 2

XLogP3 0

XLogP 13.54

logP 11.0192

PSA 46.53

MR 167.525

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.38227

PM7_Total_Energy_ev -5956.26982

PM7_Electronic_Energy_ev -70661.63664

PM7_Dipole_Debye 2.6286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 0.603

PM7_COSMO_Area_square_ang 563.21

PM7_COSMO_Volue_cubic_ang 813.6

PM7_Electron_Affinity_ev -0.603

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 10.176

PM7_Global_Hardness_ev 5.088

PM7_Global_Softness_ev 0.19654088050314467

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.272

PM7_Electrophilicity_ev 1.976732016509434

OPENEYE_Name methyl (~{E},2~{R})-2-hydroxytritriacont-7-enoate

SMILES C(=CCCCCC(C(=O)OC)O)CCCCCCCCCCCCCCCCCCCCCCCCC

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

InChI 1/C34H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3

InChI_3D 1S/C34H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3/b28-27+/t33-/m1/s1

AuxInfo 1/0/N:4,5,8,11,14,16,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,17,15,12,9,6,1,2,7,10,13,33,34,3,36,35,37/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s13;s3s33;d3;s34;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s32;s33;s33;s34;s36;/rC:;-.5,-.866,0;-6.5,-.866,0;-12.5,21.6506,0;-8,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-12,20.7846,0;-1,1.7321,0;-2.5,-.866,0;-11.5,19.9186,0;-1.5,2.5981,0;-3.5,-.866,0;-11,19.0526,0;-2,3.4641,0;-10.5,18.1865,0;-2.5,4.3301,0;-10,17.3205,0;-3,5.1962,0;-9.5,16.4545,0;-3.5,6.0622,0;-9,15.5885,0;-4,6.9282,0;-8.5,14.7224,0;-4.5,7.7942,0;-8,13.8564,0;-5,8.6603,0;-7.5,12.9904,0;-5.5,9.5263,0;-7,12.1244,0;-6,10.3923,0;-6.5,11.2583,0;-4.5,-.866,0;-5.5,-.866,0;-7,0,0;-5.5,-1.866,0;-7,-1.7321,0;.5,0,0;-.25,-1.299,0;-12.067,21.9006,0;-12.933,21.4006,0;-12.75,22.0837,0;-8,-2.2321,0;-8,-1.2321,0;-8.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.433,20.5346,0;-11.567,21.0346,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-11.933,19.6686,0;-11.067,20.1686,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.433,18.8026,0;-10.567,19.3026,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.933,17.9365,0;-10.067,18.4365,0;-2.933,4.0801,0;-2.067,4.5801,0;-10.433,17.0705,0;-9.567,17.5705,0;-2.567,5.4462,0;-3.433,4.9462,0;-9.933,16.2045,0;-9.067,16.7045,0;-3.067,6.3122,0;-3.933,5.8122,0;-9.433,15.3385,0;-8.567,15.8385,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.933,14.4724,0;-8.067,14.9724,0;-4.067,8.0442,0;-4.933,7.5442,0;-8.433,13.6064,0;-7.567,14.1064,0;-4.567,8.9103,0;-5.433,8.4103,0;-7.933,12.7404,0;-7.067,13.2404,0;-5.067,9.7763,0;-5.933,9.2763,0;-7.433,11.8744,0;-6.567,12.3744,0;-5.567,10.6423,0;-6.433,10.1423,0;-6.933,11.0083,0;-6.067,11.5083,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.933,-2.116,0;

Duplicates ChEBI188862

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.sdf

Formula	C₃₄H₆₆O₃
MW	522.89
InChIKey	WFUUAMNTKSEQBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	32
Unbranched_Chain	31
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	2
XLogP3	0
XLogP	13.54
logP	11.0192
PSA	46.53
MR	167.525
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.38227
PM7_Total_Energy_ev	-5956.26982
PM7_Electronic_Energy_ev	-70661.63664
PM7_Dipole_Debye	2.6286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	0.603
PM7_COSMO_Area_square_ang	563.21
PM7_COSMO_Volue_cubic_ang	813.6
PM7_Electron_Affinity_ev	-0.603
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	10.176
PM7_Global_Hardness_ev	5.088
PM7_Global_Softness_ev	0.19654088050314467
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.272
PM7_Electrophilicity_ev	1.976732016509434
OPENEYE_Name	methyl (~{E},2~{R})-2-hydroxytritriacont-7-enoate
SMILES	C(=CCCCCC(C(=O)OC)O)CCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O
InChI	1/C34H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3
InChI_3D	1S/C34H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3/b28-27+/t33-/m1/s1
AuxInfo	1/0/N:4,5,8,11,14,16,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,17,15,12,9,6,1,2,7,10,13,33,34,3,36,35,37/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s13;s3s33;d3;s34;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s32;s33;s33;s34;s36;/rC:;-.5,-.866,0;-6.5,-.866,0;-12.5,21.6506,0;-8,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-12,20.7846,0;-1,1.7321,0;-2.5,-.866,0;-11.5,19.9186,0;-1.5,2.5981,0;-3.5,-.866,0;-11,19.0526,0;-2,3.4641,0;-10.5,18.1865,0;-2.5,4.3301,0;-10,17.3205,0;-3,5.1962,0;-9.5,16.4545,0;-3.5,6.0622,0;-9,15.5885,0;-4,6.9282,0;-8.5,14.7224,0;-4.5,7.7942,0;-8,13.8564,0;-5,8.6603,0;-7.5,12.9904,0;-5.5,9.5263,0;-7,12.1244,0;-6,10.3923,0;-6.5,11.2583,0;-4.5,-.866,0;-5.5,-.866,0;-7,0,0;-5.5,-1.866,0;-7,-1.7321,0;.5,0,0;-.25,-1.299,0;-12.067,21.9006,0;-12.933,21.4006,0;-12.75,22.0837,0;-8,-2.2321,0;-8,-1.2321,0;-8.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.433,20.5346,0;-11.567,21.0346,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-11.933,19.6686,0;-11.067,20.1686,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.433,18.8026,0;-10.567,19.3026,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.933,17.9365,0;-10.067,18.4365,0;-2.933,4.0801,0;-2.067,4.5801,0;-10.433,17.0705,0;-9.567,17.5705,0;-2.567,5.4462,0;-3.433,4.9462,0;-9.933,16.2045,0;-9.067,16.7045,0;-3.067,6.3122,0;-3.933,5.8122,0;-9.433,15.3385,0;-8.567,15.8385,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.933,14.4724,0;-8.067,14.9724,0;-4.067,8.0442,0;-4.933,7.5442,0;-8.433,13.6064,0;-7.567,14.1064,0;-4.567,8.9103,0;-5.433,8.4103,0;-7.933,12.7404,0;-7.067,13.2404,0;-5.067,9.7763,0;-5.933,9.2763,0;-7.433,11.8744,0;-6.567,12.3744,0;-5.567,10.6423,0;-6.433,10.1423,0;-6.933,11.0083,0;-6.067,11.5083,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.933,-2.116,0;
Duplicates	ChEBI188862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188862.sdf