CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182192 (97416)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey ZKWZWUUWZMUNAN-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.86

logP 6.9438

PSA 63.6

MR 117.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.74583

PM7_Total_Energy_ev -4644.24318

PM7_Electronic_Energy_ev -36762.25424

PM7_Dipole_Debye 2.58742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 490.43

PM7_COSMO_Volue_cubic_ang 534.19

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.984904815137965

OPENEYE_Name 2-acetoxy-6-pentadecyl-benzoic acid

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

Canonical_SMILES CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)OC(=O)C

InChI 1/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:10,9,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,8,5,6,4,7,26,25,27,28/E:(26,27)/F:10,9,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,8,5,6,4,7,26,27,25,28/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;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;s23;s23;s24;s24;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;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;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;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;2.1717,3.2489,0;

Duplicates ChEBI182192

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	ZKWZWUUWZMUNAN-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.86
logP	6.9438
PSA	63.6
MR	117.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.74583
PM7_Total_Energy_ev	-4644.24318
PM7_Electronic_Energy_ev	-36762.25424
PM7_Dipole_Debye	2.58742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	490.43
PM7_COSMO_Volue_cubic_ang	534.19
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.984904815137965
OPENEYE_Name	2-acetoxy-6-pentadecyl-benzoic acid
SMILES	c1cc(c(c(c1)OC(=O)C)C(=O)O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)OC(=O)C
InChI	1/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(28-20(2)25)23(21)24(26)27/h16,18-19H,3-15,17H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:10,9,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,8,5,6,4,7,26,25,27,28/E:(26,27)/F:10,9,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,8,5,6,4,7,26,27,25,28/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;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;s23;s23;s24;s24;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;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;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;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;2.1717,3.2489,0;
Duplicates	ChEBI182192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182192.sdf