CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181489 (97021)

Formula C₂₃H₃₈O₃

MW 362.55

InChIKey HDGBHYXZLPCUJI-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.9

logP 7.0271

PSA 46.53

MR 112.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.96329

PM7_Total_Energy_ev -4225.71734

PM7_Electronic_Energy_ev -32091.27393

PM7_Dipole_Debye 3.53472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 474.44

PM7_COSMO_Volue_cubic_ang 507.16

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.924968048780488

OPENEYE_Name 2-methoxy-4-pentadecyl-benzoic acid

SMILES c1cc(cc(c1C(=O)O)OC)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1ccc(c(c1)OC)C(=O)O

InChI 1/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(23(24)25)22(19-20)26-2/h17-19H,3-16H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(23(24)25)22(19-20)26-2/h17-19H,3-16H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:8,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,2,1,3,5,4,6,7,24,25,26/E:(24,25)/F:8,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,2,1,3,5,4,6,7,25,24,26/rA:64nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;s7;s6s9;s1;s2;s3;s8;s8;s8;s9;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;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;.866,3.5104,0;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;-1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;-3.0333,1.7463,0;

Duplicates ChEBI181489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.sdf

Formula	C₂₃H₃₈O₃
MW	362.55
InChIKey	HDGBHYXZLPCUJI-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.9
logP	7.0271
PSA	46.53
MR	112.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.96329
PM7_Total_Energy_ev	-4225.71734
PM7_Electronic_Energy_ev	-32091.27393
PM7_Dipole_Debye	3.53472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	474.44
PM7_COSMO_Volue_cubic_ang	507.16
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.924968048780488
OPENEYE_Name	2-methoxy-4-pentadecyl-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)OC)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1ccc(c(c1)OC)C(=O)O
InChI	1/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(23(24)25)22(19-20)26-2/h17-19H,3-16H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(23(24)25)22(19-20)26-2/h17-19H,3-16H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:8,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,2,1,3,5,4,6,7,24,25,26/E:(24,25)/F:8,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,2,1,3,5,4,6,7,25,24,26/rA:64nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;s7;s6s9;s1;s2;s3;s8;s8;s8;s9;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;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;.866,3.5104,0;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;-1.7379,3.0001,0;-2.5995,1.4976,0;0,3.0104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;-3.0333,1.7463,0;
Duplicates	ChEBI181489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181489.sdf