CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5354 (2262)

Formula C₂₂H₃₄O₃

MW 346.51

InChIKey YXHVCZZLWZYHSA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.43

logP 6.5001

PSA 57.53

MR 107.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.44923

PM7_Total_Energy_ev -4048.48787

PM7_Electronic_Energy_ev -30727.25641

PM7_Dipole_Debye 3.04781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 444.01

PM7_COSMO_Volue_cubic_ang 481.52

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.7441300197498353

OPENEYE_Name 2-hydroxy-6-[(~{Z})-pentadec-8-enyl]benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O

InChI 1/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-

AuxInfo 1/1/N:10,14,18,20,16,12,7,8,13,17,21,22,19,15,1,11,2,3,5,6,4,9,24,23,25/E:(24,25)/F:10,14,18,20,16,12,7,8,13,17,21,22,19,15,1,11,2,3,5,6,4,9,24,25,23/rA:59nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s21;d9;s6;s9;s1;s2;s3;s7;s8;s10;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;s24;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7884,-4.5125,0;7.7899,-3.5125,0;1.735,2.0001,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI5354

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.sdf

Formula	C₂₂H₃₄O₃
MW	346.51
InChIKey	YXHVCZZLWZYHSA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.43
logP	6.5001
PSA	57.53
MR	107.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.44923
PM7_Total_Energy_ev	-4048.48787
PM7_Electronic_Energy_ev	-30727.25641
PM7_Dipole_Debye	3.04781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	444.01
PM7_COSMO_Volue_cubic_ang	481.52
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.7441300197498353
OPENEYE_Name	2-hydroxy-6-[(~{Z})-pentadec-8-enyl]benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O
InChI	1/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
AuxInfo	1/1/N:10,14,18,20,16,12,7,8,13,17,21,22,19,15,1,11,2,3,5,6,4,9,24,23,25/E:(24,25)/F:10,14,18,20,16,12,7,8,13,17,21,22,19,15,1,11,2,3,5,6,4,9,24,25,23/rA:59nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s21;d9;s6;s9;s1;s2;s3;s7;s8;s10;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;s24;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7884,-4.5125,0;7.7899,-3.5125,0;1.735,2.0001,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI5354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5354.sdf