CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192129 (105791)

Formula C₂₃H₄₀O₃

MW 364.57

InChIKey JXBLMIJDQFTVIE-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 12

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 7.35

logP 7.2389

PSA 50.44

MR 112.29

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.39962

PM7_Total_Energy_ev -4252.91836

PM7_Electronic_Energy_ev -40107.19898

PM7_Dipole_Debye 2.1933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev 0.888

PM7_COSMO_Area_square_ang 388.59

PM7_COSMO_Volue_cubic_ang 548.84

PM7_Electron_Affinity_ev -0.888

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 9.378

PM7_Global_Hardness_ev 4.689

PM7_Global_Softness_ev 0.21326508850501172

PM7_Chemical_Potential_ev -3.801

PM7_Electronigativity_ev 3.801

PM7_Back_Donation_Energy_ev -1.17225

PM7_Electrophilicity_ev 1.540584452975048

OPENEYE_Name 13-(3-methyl-5-pentyl-2-furyl)tridecanoic acid

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)O)C

Canonical_SMILES CCCCCc1cc(c(o1)CCCCCCCCCCCCC(=O)O)C

InChI 1/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:7,6,11,15,22,23,20,21,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,24,26,25/E:(24,25)/F:7,6,11,15,22,23,20,21,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,26,24,25/rA:66nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20;s21s22;d5;s3s4;s5;s1;s6;s6;s6;s7;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;s23;s23;s26;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;13.6827,4.9517,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;12.7312,4.644,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;11.7797,4.3363,0;-3.1601,1.8777,0;4.1678,1.8749,0;10.8282,4.0286,0;5.1193,2.1825,0;9.8767,3.721,0;6.0707,2.4902,0;8.9252,3.4133,0;7.0222,2.7979,0;7.9737,3.1056,0;14.4249,4.2815,0;.5008,1.5426,0;13.8919,5.9295,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;12.885,4.1683,0;12.5773,5.1197,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;11.9335,3.8606,0;11.6258,4.8121,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;10.982,3.5529,0;10.6743,4.5044,0;4.9654,2.6583,0;5.2731,1.7068,0;10.0305,3.2452,0;9.7229,4.1967,0;5.9169,2.966,0;6.2246,2.0145,0;9.0791,2.9375,0;8.7714,3.889,0;6.8684,3.2736,0;7.1761,2.3222,0;8.1276,2.6298,0;7.8199,3.5813,0;14.3677,6.0834,0;

Duplicates ChEBI192129

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.sdf

Formula	C₂₃H₄₀O₃
MW	364.57
InChIKey	JXBLMIJDQFTVIE-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	12
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	7.35
logP	7.2389
PSA	50.44
MR	112.29
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.39962
PM7_Total_Energy_ev	-4252.91836
PM7_Electronic_Energy_ev	-40107.19898
PM7_Dipole_Debye	2.1933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	0.888
PM7_COSMO_Area_square_ang	388.59
PM7_COSMO_Volue_cubic_ang	548.84
PM7_Electron_Affinity_ev	-0.888
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	9.378
PM7_Global_Hardness_ev	4.689
PM7_Global_Softness_ev	0.21326508850501172
PM7_Chemical_Potential_ev	-3.801
PM7_Electronigativity_ev	3.801
PM7_Back_Donation_Energy_ev	-1.17225
PM7_Electrophilicity_ev	1.540584452975048
OPENEYE_Name	13-(3-methyl-5-pentyl-2-furyl)tridecanoic acid
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)O)C
Canonical_SMILES	CCCCCc1cc(c(o1)CCCCCCCCCCCCC(=O)O)C
InChI	1/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:7,6,11,15,22,23,20,21,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,24,26,25/E:(24,25)/F:7,6,11,15,22,23,20,21,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,26,24,25/rA:66nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20;s21s22;d5;s3s4;s5;s1;s6;s6;s6;s7;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;s23;s23;s26;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;13.6827,4.9517,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;12.7312,4.644,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;11.7797,4.3363,0;-3.1601,1.8777,0;4.1678,1.8749,0;10.8282,4.0286,0;5.1193,2.1825,0;9.8767,3.721,0;6.0707,2.4902,0;8.9252,3.4133,0;7.0222,2.7979,0;7.9737,3.1056,0;14.4249,4.2815,0;.5008,1.5426,0;13.8919,5.9295,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;12.885,4.1683,0;12.5773,5.1197,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;11.9335,3.8606,0;11.6258,4.8121,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;10.982,3.5529,0;10.6743,4.5044,0;4.9654,2.6583,0;5.2731,1.7068,0;10.0305,3.2452,0;9.7229,4.1967,0;5.9169,2.966,0;6.2246,2.0145,0;9.0791,2.9375,0;8.7714,3.889,0;6.8684,3.2736,0;7.1761,2.3222,0;8.1276,2.6298,0;7.8199,3.5813,0;14.3677,6.0834,0;
Duplicates	ChEBI192129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192129.sdf