CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186653_s0 (101158)

Formula C₂₂H₃₄O₄

MW 362.51

InChIKey BUUUHHZTSPVKDX-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.4709

PSA 77.76

MR 108.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.66687

PM7_Total_Energy_ev -4343.68954

PM7_Electronic_Energy_ev -37609.54846

PM7_Dipole_Debye 4.12766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 400.36

PM7_COSMO_Volue_cubic_ang 501.6

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.5008683227082877

OPENEYE_Name 2-hydroxy-6-[(~{Z},14~{R})-14-hydroxypentadec-8-enyl]benzoic acid

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

Canonical_SMILES C[C@H](CCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O)O

InChI 1/C22H34O4/c1-18(23)14-11-9-7-5-3-2-4-6-8-10-12-15-19-16-13-17-20(24)21(19)22(25)26/h3,5,13,16-18,23-24H,2,4,6-12,14-15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H34O4/c1-18(23)14-11-9-7-5-3-2-4-6-8-10-12-15-19-16-13-17-20(24)21(19)22(25)26/h3,5,13,16-18,23-24H,2,4,6-12,14-15H2,1H3,(H,25,26)/b5-3-/t18-/m1/s1

AuxInfo 1/1/N:10,12,7,15,8,18,13,20,16,17,19,14,1,21,11,2,3,22,5,6,4,9,26,24,23,25/E:(25,26)/F:10,12,7,15,8,18,13,20,16,17,19,14,1,21,11,2,3,22,5,6,4,9,26,24,25,23/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s11;s12;s13;s14;s15;s16;s17s18;s19;s10s21;d9;s6;s9;s22;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;s24;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;7.7884,-4.5125,0;1.735,2.0001,0;12.9802,-7.5201,0;1.7328,-.0038,0;6.9246,-3.0113,0;8.6537,-5.0138,0;2.5981,-.505,0;6.0593,-2.51,0;9.519,-5.5151,0;3.4634,-1.0063,0;5.194,-2.0088,0;10.3843,-6.0163,0;4.3287,-1.5075,0;11.2496,-6.5176,0;12.1149,-7.0188,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;11.6137,-7.8841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.2233,-3.2632,0;7.3551,-4.7619,0;13.2309,-7.0874,0;12.7296,-7.9527,0;13.4129,-7.7707,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;8.9044,-4.5812,0;8.4031,-5.4464,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;9.7697,-5.0824,0;9.2684,-5.9477,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;10.635,-5.5837,0;10.1337,-6.449,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.5003,-6.0849,0;10.999,-6.9502,0;12.3656,-6.5862,0;-.433,3.2604,0;2.1717,3.2489,0;11.8631,-8.3175,0;

Duplicates ChEBI186653_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.sdf

Formula	C₂₂H₃₄O₄
MW	362.51
InChIKey	BUUUHHZTSPVKDX-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.4709
PSA	77.76
MR	108.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.66687
PM7_Total_Energy_ev	-4343.68954
PM7_Electronic_Energy_ev	-37609.54846
PM7_Dipole_Debye	4.12766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	400.36
PM7_COSMO_Volue_cubic_ang	501.6
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.5008683227082877
OPENEYE_Name	2-hydroxy-6-[(~{Z},14~{R})-14-hydroxypentadec-8-enyl]benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCCCCCCC=CCCCCC(C)O
Canonical_SMILES	C[C@H](CCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O)O
InChI	1/C22H34O4/c1-18(23)14-11-9-7-5-3-2-4-6-8-10-12-15-19-16-13-17-20(24)21(19)22(25)26/h3,5,13,16-18,23-24H,2,4,6-12,14-15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H34O4/c1-18(23)14-11-9-7-5-3-2-4-6-8-10-12-15-19-16-13-17-20(24)21(19)22(25)26/h3,5,13,16-18,23-24H,2,4,6-12,14-15H2,1H3,(H,25,26)/b5-3-/t18-/m1/s1
AuxInfo	1/1/N:10,12,7,15,8,18,13,20,16,17,19,14,1,21,11,2,3,22,5,6,4,9,26,24,23,25/E:(25,26)/F:10,12,7,15,8,18,13,20,16,17,19,14,1,21,11,2,3,22,5,6,4,9,26,24,25,23/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s11;s12;s13;s14;s15;s16;s17s18;s19;s10s21;d9;s6;s9;s22;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;s24;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;7.7884,-4.5125,0;1.735,2.0001,0;12.9802,-7.5201,0;1.7328,-.0038,0;6.9246,-3.0113,0;8.6537,-5.0138,0;2.5981,-.505,0;6.0593,-2.51,0;9.519,-5.5151,0;3.4634,-1.0063,0;5.194,-2.0088,0;10.3843,-6.0163,0;4.3287,-1.5075,0;11.2496,-6.5176,0;12.1149,-7.0188,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;11.6137,-7.8841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;8.2233,-3.2632,0;7.3551,-4.7619,0;13.2309,-7.0874,0;12.7296,-7.9527,0;13.4129,-7.7707,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;8.9044,-4.5812,0;8.4031,-5.4464,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;9.7697,-5.0824,0;9.2684,-5.9477,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;10.635,-5.5837,0;10.1337,-6.449,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.5003,-6.0849,0;10.999,-6.9502,0;12.3656,-6.5862,0;-.433,3.2604,0;2.1717,3.2489,0;11.8631,-8.3175,0;
Duplicates	ChEBI186653_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186653_s0.sdf