CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2696 (769)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey ADFWQBGTDJIESE-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

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 7.5

logP 6.7241

PSA 57.53

MR 107.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.48674

PM7_Total_Energy_ev -4076.24549

PM7_Electronic_Energy_ev -30756.34131

PM7_Dipole_Debye 2.94769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 452.49

PM7_COSMO_Volue_cubic_ang 486.6

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.7399897147558967

OPENEYE_Name 2-hydroxy-6-pentadecyl-benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)O

InChI 1/C22H36O3/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/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H36O3/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/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,21,19,17,15,13,11,1,9,2,3,5,6,4,7,24,23,25/E:(24,25)/F:8,10,12,14,16,18,20,22,21,19,17,15,13,11,1,9,2,3,5,6,4,7,24,25,23/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d7;s6;s7;s1;s2;s3;s8;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;s24;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;13.847,-7.0213,0;1.7328,-.0038,0;12.9817,-6.5201,0;2.5981,-.505,0;12.1164,-6.0188,0;3.4634,-1.0063,0;11.2511,-5.5176,0;4.3287,-1.5075,0;10.3858,-5.0163,0;5.194,-2.0088,0;9.5205,-4.5151,0;6.0593,-2.51,0;8.6552,-4.0138,0;6.9246,-3.0113,0;7.7899,-3.5125,0;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;14.0976,-6.5887,0;13.5964,-7.454,0;14.2796,-7.272,0;1.9834,.4289,0;1.4822,-.4364,0;12.7311,-6.9527,0;13.2323,-6.0874,0;2.8487,-.0724,0;2.3475,-.9377,0;11.8658,-6.4515,0;12.367,-5.5862,0;3.714,-.5736,0;3.2128,-1.4389,0;11.0005,-5.9502,0;11.5017,-5.0849,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.1352,-5.449,0;10.6364,-4.5837,0;5.4446,-1.5761,0;4.9434,-2.4414,0;9.2699,-4.9477,0;9.7711,-4.0824,0;6.3099,-2.0774,0;5.8087,-2.9427,0;8.4046,-4.4465,0;8.9058,-3.5812,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.5393,-3.9452,0;8.0405,-3.0799,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI2696

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	ADFWQBGTDJIESE-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
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	7.5
logP	6.7241
PSA	57.53
MR	107.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.48674
PM7_Total_Energy_ev	-4076.24549
PM7_Electronic_Energy_ev	-30756.34131
PM7_Dipole_Debye	2.94769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	452.49
PM7_COSMO_Volue_cubic_ang	486.6
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.7399897147558967
OPENEYE_Name	2-hydroxy-6-pentadecyl-benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)O
InChI	1/C22H36O3/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/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H36O3/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/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,21,19,17,15,13,11,1,9,2,3,5,6,4,7,24,23,25/E:(24,25)/F:8,10,12,14,16,18,20,22,21,19,17,15,13,11,1,9,2,3,5,6,4,7,24,25,23/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d7;s6;s7;s1;s2;s3;s8;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;s24;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;13.847,-7.0213,0;1.7328,-.0038,0;12.9817,-6.5201,0;2.5981,-.505,0;12.1164,-6.0188,0;3.4634,-1.0063,0;11.2511,-5.5176,0;4.3287,-1.5075,0;10.3858,-5.0163,0;5.194,-2.0088,0;9.5205,-4.5151,0;6.0593,-2.51,0;8.6552,-4.0138,0;6.9246,-3.0113,0;7.7899,-3.5125,0;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;14.0976,-6.5887,0;13.5964,-7.454,0;14.2796,-7.272,0;1.9834,.4289,0;1.4822,-.4364,0;12.7311,-6.9527,0;13.2323,-6.0874,0;2.8487,-.0724,0;2.3475,-.9377,0;11.8658,-6.4515,0;12.367,-5.5862,0;3.714,-.5736,0;3.2128,-1.4389,0;11.0005,-5.9502,0;11.5017,-5.0849,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.1352,-5.449,0;10.6364,-4.5837,0;5.4446,-1.5761,0;4.9434,-2.4414,0;9.2699,-4.9477,0;9.7711,-4.0824,0;6.3099,-2.0774,0;5.8087,-2.9427,0;8.4046,-4.4465,0;8.9058,-3.5812,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.5393,-3.9452,0;8.0405,-3.0799,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI2696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2696.sdf