CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191277 (105115)

Formula C₃₂H₆₂O₂

MW 478.84

InChIKey ZCNLBPFYKVLOAJ-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 30

Unbranched_Chain 31

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 13.03

logP 11.5699

PSA 37.3

MR 157.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.74562

PM7_Total_Energy_ev -5361.67925

PM7_Electronic_Energy_ev -60487.48804

PM7_Dipole_Debye 1.93119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 547.84

PM7_COSMO_Volue_cubic_ang 762.68

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 1.8127085489745065

OPENEYE_Name (~{Z})-dotriacont-23-enoic acid

SMILES C(=CCCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C32H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h9-10H,2-8,11-31H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h9-10H,2-8,11-31H2,1H3,(H,33,34)/b10-9-

AuxInfo 1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,15,11,7,3,33,34/E:(33,34)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,15,11,7,3,34,33/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;d3;s3;s1;s2;s4;s4;s4;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;s34;/rC:;-.5,-.866,0;10.5,-19.9186,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;10,-19.0526,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;9.5,-18.1865,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;9,-17.3205,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;8.5,-16.4545,0;2,-5.1962,0;8,-15.5885,0;2.5,-6.0622,0;7.5,-14.7224,0;3,-6.9282,0;7,-13.8564,0;3.5,-7.7942,0;6.5,-12.9904,0;4,-8.6603,0;6,-12.1244,0;4.5,-9.5263,0;5.5,-11.2583,0;5,-10.3923,0;10,-20.7846,0;11.5,-19.9186,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;9.567,-19.3026,0;10.433,-18.8026,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;9.067,-18.4365,0;9.933,-17.9365,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;8.567,-17.5705,0;9.433,-17.0705,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;8.067,-16.7045,0;8.933,-16.2045,0;2.433,-4.9462,0;1.567,-5.4462,0;7.567,-15.8385,0;8.433,-15.3385,0;2.933,-5.8122,0;2.067,-6.3122,0;7.067,-14.9724,0;7.933,-14.4724,0;3.433,-6.6782,0;2.567,-7.1782,0;6.567,-14.1064,0;7.433,-13.6064,0;3.933,-7.5442,0;3.067,-8.0442,0;6.067,-13.2404,0;6.933,-12.7404,0;4.433,-8.4103,0;3.567,-8.9103,0;5.567,-12.3744,0;6.433,-11.8744,0;4.933,-9.2763,0;4.067,-9.7763,0;5.067,-11.5083,0;5.933,-11.0083,0;5.433,-10.1423,0;4.567,-10.6423,0;11.75,-20.3516,0;

Duplicates ChEBI191277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.sdf

Formula	C₃₂H₆₂O₂
MW	478.84
InChIKey	ZCNLBPFYKVLOAJ-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	30
Unbranched_Chain	31
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	13.03
logP	11.5699
PSA	37.3
MR	157.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.74562
PM7_Total_Energy_ev	-5361.67925
PM7_Electronic_Energy_ev	-60487.48804
PM7_Dipole_Debye	1.93119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	547.84
PM7_COSMO_Volue_cubic_ang	762.68
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	1.8127085489745065
OPENEYE_Name	(~{Z})-dotriacont-23-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C32H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h9-10H,2-8,11-31H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h9-10H,2-8,11-31H2,1H3,(H,33,34)/b10-9-
AuxInfo	1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,15,11,7,3,33,34/E:(33,34)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,24,26,28,30,32,31,29,27,25,23,21,19,15,11,7,3,34,33/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;d3;s3;s1;s2;s4;s4;s4;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;s34;/rC:;-.5,-.866,0;10.5,-19.9186,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;10,-19.0526,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;9.5,-18.1865,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;9,-17.3205,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;8.5,-16.4545,0;2,-5.1962,0;8,-15.5885,0;2.5,-6.0622,0;7.5,-14.7224,0;3,-6.9282,0;7,-13.8564,0;3.5,-7.7942,0;6.5,-12.9904,0;4,-8.6603,0;6,-12.1244,0;4.5,-9.5263,0;5.5,-11.2583,0;5,-10.3923,0;10,-20.7846,0;11.5,-19.9186,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;9.567,-19.3026,0;10.433,-18.8026,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;9.067,-18.4365,0;9.933,-17.9365,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;8.567,-17.5705,0;9.433,-17.0705,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;8.067,-16.7045,0;8.933,-16.2045,0;2.433,-4.9462,0;1.567,-5.4462,0;7.567,-15.8385,0;8.433,-15.3385,0;2.933,-5.8122,0;2.067,-6.3122,0;7.067,-14.9724,0;7.933,-14.4724,0;3.433,-6.6782,0;2.567,-7.1782,0;6.567,-14.1064,0;7.433,-13.6064,0;3.933,-7.5442,0;3.067,-8.0442,0;6.067,-13.2404,0;6.933,-12.7404,0;4.433,-8.4103,0;3.567,-8.9103,0;5.567,-12.3744,0;6.433,-11.8744,0;4.933,-9.2763,0;4.067,-9.7763,0;5.067,-11.5083,0;5.933,-11.0083,0;5.433,-10.1423,0;4.567,-10.6423,0;11.75,-20.3516,0;
Duplicates	ChEBI191277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191277.sdf