CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187337 (101766)

Formula C₂₂H₃₈O₃

MW 350.54

InChIKey MYKNDMTYMCTYAG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 16

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 7.8

logP 6.9305

PSA 50.44

MR 107.324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.258

PM7_Total_Energy_ev -4102.68918

PM7_Electronic_Energy_ev -35373.8164

PM7_Dipole_Debye 2.17588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.507

PM7_COSMO_Area_square_ang 418.88

PM7_COSMO_Volue_cubic_ang 508

PM7_Electron_Affinity_ev -0.507

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 1.8802297669491526

OPENEYE_Name 2-(5-hexadecyl-2-furyl)acetic acid

SMILES c1cc(oc1CC(=O)O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCc1ccc(o1)CC(=O)O

InChI 1/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)

AuxInfo 1/1/N:6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,2,1,7,4,3,5,23,25,24/E:(23,24)/F:6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,2,1,7,4,3,5,25,23,24/rA:63nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;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;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;16.5371,5.8747,0;-1.2577,1.2604,0;2.2648,1.2595,0;15.5856,5.567,0;3.2163,1.5672,0;14.6341,5.2594,0;4.1678,1.8749,0;13.6827,4.9517,0;5.1193,2.1825,0;12.7312,4.644,0;6.0707,2.4902,0;11.7797,4.3363,0;7.0222,2.7979,0;10.8282,4.0286,0;7.9737,3.1056,0;9.8767,3.721,0;8.9252,3.4133,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;16.3833,6.3505,0;16.691,5.399,0;17.0129,6.0286,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;15.7395,5.0913,0;15.4318,6.0428,0;3.0624,2.0429,0;3.3701,1.0914,0;14.788,4.7836,0;14.4803,5.7351,0;4.0139,2.3506,0;4.3216,1.3991,0;13.8365,4.4759,0;13.5288,5.4274,0;4.9654,2.6583,0;5.2731,1.7068,0;12.885,4.1683,0;12.5773,5.1197,0;5.9169,2.966,0;6.2246,2.0145,0;11.9335,3.8606,0;11.6258,4.8121,0;6.8684,3.2736,0;7.1761,2.3222,0;10.982,3.5529,0;10.6743,4.5044,0;7.8199,3.5813,0;8.1276,2.6298,0;10.0305,3.2452,0;9.7229,4.1967,0;8.7714,3.889,0;9.0791,2.9375,0;-3.4273,1.0539,0;

Duplicates ChEBI187337

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.sdf

Formula	C₂₂H₃₈O₃
MW	350.54
InChIKey	MYKNDMTYMCTYAG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	16
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	7.8
logP	6.9305
PSA	50.44
MR	107.324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.258
PM7_Total_Energy_ev	-4102.68918
PM7_Electronic_Energy_ev	-35373.8164
PM7_Dipole_Debye	2.17588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.507
PM7_COSMO_Area_square_ang	418.88
PM7_COSMO_Volue_cubic_ang	508
PM7_Electron_Affinity_ev	-0.507
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	1.8802297669491526
OPENEYE_Name	2-(5-hexadecyl-2-furyl)acetic acid
SMILES	c1cc(oc1CC(=O)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCc1ccc(o1)CC(=O)O
InChI	1/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)
AuxInfo	1/1/N:6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,2,1,7,4,3,5,23,25,24/E:(23,24)/F:6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,2,1,7,4,3,5,25,23,24/rA:63nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;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;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;16.5371,5.8747,0;-1.2577,1.2604,0;2.2648,1.2595,0;15.5856,5.567,0;3.2163,1.5672,0;14.6341,5.2594,0;4.1678,1.8749,0;13.6827,4.9517,0;5.1193,2.1825,0;12.7312,4.644,0;6.0707,2.4902,0;11.7797,4.3363,0;7.0222,2.7979,0;10.8282,4.0286,0;7.9737,3.1056,0;9.8767,3.721,0;8.9252,3.4133,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;16.3833,6.3505,0;16.691,5.399,0;17.0129,6.0286,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;15.7395,5.0913,0;15.4318,6.0428,0;3.0624,2.0429,0;3.3701,1.0914,0;14.788,4.7836,0;14.4803,5.7351,0;4.0139,2.3506,0;4.3216,1.3991,0;13.8365,4.4759,0;13.5288,5.4274,0;4.9654,2.6583,0;5.2731,1.7068,0;12.885,4.1683,0;12.5773,5.1197,0;5.9169,2.966,0;6.2246,2.0145,0;11.9335,3.8606,0;11.6258,4.8121,0;6.8684,3.2736,0;7.1761,2.3222,0;10.982,3.5529,0;10.6743,4.5044,0;7.8199,3.5813,0;8.1276,2.6298,0;10.0305,3.2452,0;9.7229,4.1967,0;8.7714,3.889,0;9.0791,2.9375,0;-3.4273,1.0539,0;
Duplicates	ChEBI187337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187337.sdf