CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186977 (101442)

Formula C₂₁H₃₈O₂

MW 322.53

InChIKey WHODMRWGIAVEJR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 20

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 6.53

logP 7.0548

PSA 37.3

MR 103.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.81305

PM7_Total_Energy_ev -3684.55102

PM7_Electronic_Energy_ev -27859.69414

PM7_Dipole_Debye 1.87006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 444.89

PM7_COSMO_Volue_cubic_ang 484.78

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 1.8440252525252525

OPENEYE_Name (5~{Z},16~{Z})-henicosa-5,16-dienoic acid

SMILES C(=CCCCCCCCCCC=CCCCC)CCCC(=O)O

Canonical_SMILES CCCC/C=CCCCCCCCCC/C=CCCCC(=O)O

InChI 1/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h5-6,16-17H,2-4,7-15,18-20H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h5-6,16-17H,2-4,7-15,18-20H2,1H3,(H,22,23)/b6-5-,17-16-

AuxInfo 1/1/N:6,12,14,8,3,4,10,16,18,20,21,19,17,15,9,2,1,7,13,11,5,22,23/E:(22,23)/F:6,12,14,8,3,4,10,16,18,20,21,19,17,15,9,2,1,7,13,11,5,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s4;s5;s6;s7s11;s8s12;s9;s10;s15;s16;s17;s18;s19s20;d5;s5;s1;s2;s3;s4;s6;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;s23;/rC:;-.5,-.866,0;4,-10.3923,0;4.5,-9.5263,0;-2,3.4641,0;6,-13.8564,0;-.5,.866,0;4.5,-11.2583,0;0,-1.7321,0;4,-8.6603,0;-1.5,2.5981,0;5.5,-12.9904,0;-1,1.7321,0;5,-12.1244,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;3.5,-10.3923,0;5,-9.5263,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;-.933,.616,0;-.067,1.116,0;4.933,-11.0083,0;4.067,-11.5083,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.433,1.4821,0;-.567,1.9821,0;5.433,-11.8744,0;4.567,-12.3744,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.25,3.8971,0;

Duplicates ChEBI186977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.sdf

Formula	C₂₁H₃₈O₂
MW	322.53
InChIKey	WHODMRWGIAVEJR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	20
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	6.53
logP	7.0548
PSA	37.3
MR	103.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.81305
PM7_Total_Energy_ev	-3684.55102
PM7_Electronic_Energy_ev	-27859.69414
PM7_Dipole_Debye	1.87006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	444.89
PM7_COSMO_Volue_cubic_ang	484.78
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	1.8440252525252525
OPENEYE_Name	(5~{Z},16~{Z})-henicosa-5,16-dienoic acid
SMILES	C(=CCCCCCCCCCC=CCCCC)CCCC(=O)O
Canonical_SMILES	CCCC/C=CCCCCCCCCC/C=CCCCC(=O)O
InChI	1/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h5-6,16-17H,2-4,7-15,18-20H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h5-6,16-17H,2-4,7-15,18-20H2,1H3,(H,22,23)/b6-5-,17-16-
AuxInfo	1/1/N:6,12,14,8,3,4,10,16,18,20,21,19,17,15,9,2,1,7,13,11,5,22,23/E:(22,23)/F:6,12,14,8,3,4,10,16,18,20,21,19,17,15,9,2,1,7,13,11,5,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s4;s5;s6;s7s11;s8s12;s9;s10;s15;s16;s17;s18;s19s20;d5;s5;s1;s2;s3;s4;s6;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;s23;/rC:;-.5,-.866,0;4,-10.3923,0;4.5,-9.5263,0;-2,3.4641,0;6,-13.8564,0;-.5,.866,0;4.5,-11.2583,0;0,-1.7321,0;4,-8.6603,0;-1.5,2.5981,0;5.5,-12.9904,0;-1,1.7321,0;5,-12.1244,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;3.5,-10.3923,0;5,-9.5263,0;6.433,-13.6064,0;5.567,-14.1064,0;6.25,-14.2894,0;-.933,.616,0;-.067,1.116,0;4.933,-11.0083,0;4.067,-11.5083,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.433,1.4821,0;-.567,1.9821,0;5.433,-11.8744,0;4.567,-12.3744,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.25,3.8971,0;
Duplicates	ChEBI186977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186977.sdf