CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187952 (102317)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey QCAVRTSKUQMCEY-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 23

Unbranched_Chain 24

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 9.57

logP 8.8392

PSA 37.3

MR 123.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.05008

PM7_Total_Energy_ev -4312.13233

PM7_Electronic_Energy_ev -33976.87737

PM7_Dipole_Debye 1.7011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 540.59

PM7_COSMO_Volue_cubic_ang 572.76

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.422

PM7_Global_Hardness_ev 5.211

PM7_Global_Softness_ev 0.19190174630589138

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.30275

PM7_Electrophilicity_ev 1.8669085588178853

OPENEYE_Name (~{Z})-pentacos-18-enoic acid

SMILES C(=CCCCCCCCCCCCCCCCCC(=O)O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C25H48O2/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/h7-8H,2-6,9-24H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H48O2/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/h7-8H,2-6,9-24H2,1H3,(H,26,27)/b8-7-

AuxInfo 1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,24,25,23,21,19,17,15,11,7,3,26,27/E:(26,27)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,24,25,23,21,19,17,15,11,7,3,27,26/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s27;/rC:;-.5,-.866,0;8,-15.5885,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;7.5,-14.7224,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;7,-13.8564,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;6.5,-12.9904,0;1.5,-4.3301,0;6,-12.1244,0;2,-5.1962,0;5.5,-11.2583,0;2.5,-6.0622,0;5,-10.3923,0;3,-6.9282,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;7.5,-16.4545,0;9,-15.5885,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;7.067,-14.9724,0;7.933,-14.4724,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;6.567,-14.1064,0;7.433,-13.6064,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;6.067,-13.2404,0;6.933,-12.7404,0;1.933,-4.0801,0;1.067,-4.5801,0;5.567,-12.3744,0;6.433,-11.8744,0;2.433,-4.9462,0;1.567,-5.4462,0;5.067,-11.5083,0;5.933,-11.0083,0;2.933,-5.8122,0;2.067,-6.3122,0;4.567,-10.6423,0;5.433,-10.1423,0;3.433,-6.6782,0;2.567,-7.1782,0;4.067,-9.7763,0;4.933,-9.2763,0;3.933,-7.5442,0;3.067,-8.0442,0;3.567,-8.9103,0;4.433,-8.4103,0;9.25,-16.0215,0;

Duplicates ChEBI187952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	QCAVRTSKUQMCEY-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	23
Unbranched_Chain	24
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	9.57
logP	8.8392
PSA	37.3
MR	123.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.05008
PM7_Total_Energy_ev	-4312.13233
PM7_Electronic_Energy_ev	-33976.87737
PM7_Dipole_Debye	1.7011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	540.59
PM7_COSMO_Volue_cubic_ang	572.76
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.422
PM7_Global_Hardness_ev	5.211
PM7_Global_Softness_ev	0.19190174630589138
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.30275
PM7_Electrophilicity_ev	1.8669085588178853
OPENEYE_Name	(~{Z})-pentacos-18-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCCCC(=O)O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C25H48O2/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/h7-8H,2-6,9-24H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H48O2/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/h7-8H,2-6,9-24H2,1H3,(H,26,27)/b8-7-
AuxInfo	1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,24,25,23,21,19,17,15,11,7,3,26,27/E:(26,27)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,24,25,23,21,19,17,15,11,7,3,27,26/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s27;/rC:;-.5,-.866,0;8,-15.5885,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;7.5,-14.7224,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;7,-13.8564,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;6.5,-12.9904,0;1.5,-4.3301,0;6,-12.1244,0;2,-5.1962,0;5.5,-11.2583,0;2.5,-6.0622,0;5,-10.3923,0;3,-6.9282,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;7.5,-16.4545,0;9,-15.5885,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;7.067,-14.9724,0;7.933,-14.4724,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;6.567,-14.1064,0;7.433,-13.6064,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;6.067,-13.2404,0;6.933,-12.7404,0;1.933,-4.0801,0;1.067,-4.5801,0;5.567,-12.3744,0;6.433,-11.8744,0;2.433,-4.9462,0;1.567,-5.4462,0;5.067,-11.5083,0;5.933,-11.0083,0;2.933,-5.8122,0;2.067,-6.3122,0;4.567,-10.6423,0;5.433,-10.1423,0;3.433,-6.6782,0;2.567,-7.1782,0;4.067,-9.7763,0;4.933,-9.2763,0;3.933,-7.5442,0;3.067,-8.0442,0;3.567,-8.9103,0;4.433,-8.4103,0;9.25,-16.0215,0;
Duplicates	ChEBI187952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187952.sdf