CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187706 (102112)

Formula C₂₆H₄₆O₃

MW 406.65

InChIKey WYVWYCPRCDUPPH-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 14

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 8.63

logP 8.3275

PSA 50.44

MR 126.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.45859

PM7_Total_Energy_ev -4703.03245

PM7_Electronic_Energy_ev -41255.50511

PM7_Dipole_Debye 2.03311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev 0.843

PM7_COSMO_Area_square_ang 511.49

PM7_COSMO_Volue_cubic_ang 597.85

PM7_Electron_Affinity_ev -0.843

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -3.7665

PM7_Electronigativity_ev 3.7665

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 1.5388352587048486

OPENEYE_Name 15-(3,4-dimethyl-5-pentyl-2-furyl)pentadecanoic acid

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

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

InChI 1/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)

AuxInfo 1/1/N:8,6,7,12,16,25,26,23,24,21,22,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,27,29,28/E:(27,28)/F:8,6,7,12,16,25,26,23,24,21,22,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,29,27,28/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;15.5856,5.5671,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;14.6341,5.2594,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;13.6827,4.9517,0;-3.1601,1.8777,0;4.1678,1.8749,0;12.7312,4.644,0;5.1193,2.1825,0;11.7797,4.3363,0;6.0707,2.4902,0;10.8282,4.0286,0;7.0222,2.7979,0;9.8767,3.721,0;7.9737,3.1056,0;8.9252,3.4133,0;16.3278,4.8969,0;.5008,1.5426,0;15.7949,6.5449,0;-.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;14.788,4.7836,0;14.4803,5.7351,0;-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;13.8365,4.4759,0;13.5288,5.4274,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;12.885,4.1683,0;12.5773,5.1197,0;4.9654,2.6583,0;5.2731,1.7068,0;11.9335,3.8606,0;11.6258,4.8121,0;5.9169,2.966,0;6.2246,2.0145,0;10.982,3.5529,0;10.6743,4.5044,0;6.8684,3.2736,0;7.1761,2.3222,0;10.0305,3.2452,0;9.7229,4.1967,0;7.8199,3.5813,0;8.1276,2.6298,0;9.0791,2.9375,0;8.7714,3.889,0;16.2707,6.6987,0;

Duplicates ChEBI187706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.sdf

Formula	C₂₆H₄₆O₃
MW	406.65
InChIKey	WYVWYCPRCDUPPH-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	14
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	8.63
logP	8.3275
PSA	50.44
MR	126.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.45859
PM7_Total_Energy_ev	-4703.03245
PM7_Electronic_Energy_ev	-41255.50511
PM7_Dipole_Debye	2.03311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	0.843
PM7_COSMO_Area_square_ang	511.49
PM7_COSMO_Volue_cubic_ang	597.85
PM7_Electron_Affinity_ev	-0.843
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-3.7665
PM7_Electronigativity_ev	3.7665
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	1.5388352587048486
OPENEYE_Name	15-(3,4-dimethyl-5-pentyl-2-furyl)pentadecanoic acid
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCCCCCCCC(=O)O)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCCCC(=O)O
InChI	1/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)
AuxInfo	1/1/N:8,6,7,12,16,25,26,23,24,21,22,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,27,29,28/E:(27,28)/F:8,6,7,12,16,25,26,23,24,21,22,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,29,27,28/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;15.5856,5.5671,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;14.6341,5.2594,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;13.6827,4.9517,0;-3.1601,1.8777,0;4.1678,1.8749,0;12.7312,4.644,0;5.1193,2.1825,0;11.7797,4.3363,0;6.0707,2.4902,0;10.8282,4.0286,0;7.0222,2.7979,0;9.8767,3.721,0;7.9737,3.1056,0;8.9252,3.4133,0;16.3278,4.8969,0;.5008,1.5426,0;15.7949,6.5449,0;-.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;14.788,4.7836,0;14.4803,5.7351,0;-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;13.8365,4.4759,0;13.5288,5.4274,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;12.885,4.1683,0;12.5773,5.1197,0;4.9654,2.6583,0;5.2731,1.7068,0;11.9335,3.8606,0;11.6258,4.8121,0;5.9169,2.966,0;6.2246,2.0145,0;10.982,3.5529,0;10.6743,4.5044,0;6.8684,3.2736,0;7.1761,2.3222,0;10.0305,3.2452,0;9.7229,4.1967,0;7.8199,3.5813,0;8.1276,2.6298,0;9.0791,2.9375,0;8.7714,3.889,0;16.2707,6.6987,0;
Duplicates	ChEBI187706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187706.sdf