CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186775 (101264)

Formula C₂₁H₃₆O₃

MW 336.51

InChIKey SWOLPSUMESXJAB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 9

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 6.16

logP 6.377

PSA 50.44

MR 102.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.52032

PM7_Total_Energy_ev -3953.20017

PM7_Electronic_Energy_ev -34692.43263

PM7_Dipole_Debye 1.62324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 382.76

PM7_COSMO_Volue_cubic_ang 491.48

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -3.8075

PM7_Electronigativity_ev 3.8075

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 1.551648961789575

OPENEYE_Name 10-(3,4-dimethyl-5-pentyl-2-furyl)decanoic acid

SMILES c1(c(c(oc1CCCCC)CCCCCCCCCC(=O)O)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCCC(=O)O

InChI 1/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:8,6,7,12,16,21,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,22,24,23/E:(22,23)/F:8,6,7,12,16,21,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,24,22,23/rA:60nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;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;s24;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.8282,4.0286,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.8767,3.721,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;8.9252,3.4133,0;-3.1601,1.8777,0;4.1678,1.8749,0;7.9737,3.1056,0;5.1193,2.1825,0;7.0222,2.7979,0;6.0707,2.4902,0;11.5704,3.3585,0;.5008,1.5426,0;11.0375,5.0065,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;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;10.0305,3.2452,0;9.7229,4.1967,0;-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;9.0791,2.9375,0;8.7714,3.889,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;8.1276,2.6298,0;7.8199,3.5813,0;4.9654,2.6583,0;5.2731,1.7068,0;7.1761,2.3222,0;6.8684,3.2736,0;5.9169,2.966,0;6.2246,2.0145,0;11.5132,5.1603,0;

Duplicates ChEBI186775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.sdf

Formula	C₂₁H₃₆O₃
MW	336.51
InChIKey	SWOLPSUMESXJAB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	9
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	6.16
logP	6.377
PSA	50.44
MR	102.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.52032
PM7_Total_Energy_ev	-3953.20017
PM7_Electronic_Energy_ev	-34692.43263
PM7_Dipole_Debye	1.62324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	382.76
PM7_COSMO_Volue_cubic_ang	491.48
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-3.8075
PM7_Electronigativity_ev	3.8075
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	1.551648961789575
OPENEYE_Name	10-(3,4-dimethyl-5-pentyl-2-furyl)decanoic acid
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCCC(=O)O)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCC(=O)O
InChI	1/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:8,6,7,12,16,21,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,22,24,23/E:(22,23)/F:8,6,7,12,16,21,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,24,22,23/rA:60nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;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;s24;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.8282,4.0286,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.8767,3.721,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;8.9252,3.4133,0;-3.1601,1.8777,0;4.1678,1.8749,0;7.9737,3.1056,0;5.1193,2.1825,0;7.0222,2.7979,0;6.0707,2.4902,0;11.5704,3.3585,0;.5008,1.5426,0;11.0375,5.0065,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;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;10.0305,3.2452,0;9.7229,4.1967,0;-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;9.0791,2.9375,0;8.7714,3.889,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;8.1276,2.6298,0;7.8199,3.5813,0;4.9654,2.6583,0;5.2731,1.7068,0;7.1761,2.3222,0;6.8684,3.2736,0;5.9169,2.966,0;6.2246,2.0145,0;11.5132,5.1603,0;
Duplicates	ChEBI186775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186775.sdf