CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184716 (99414)

Formula C₄₈H₈₂O₇

MW 771.17

InChIKey NDLNCNMCEHUDFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 138

Rotat_Bonds 39

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 14.63

logP 13.2977

PSA 99.11

MR 232.427

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.19882

PM7_Total_Energy_ev -9073.45294

PM7_Electronic_Energy_ev -126170.74079

PM7_Dipole_Debye 4.64039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 728.87

PM7_COSMO_Volue_cubic_ang 1134.06

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -3.6985

PM7_Electronigativity_ev 3.6985

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 1.4921896203774407

OPENEYE_Name [(2~{S})-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-3-hydroxy-propyl] 13-(3-methyl-5-pentyl-2-furyl)tridecanoate

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO

InChI 1/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-12-10-11-13-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-15-14-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3

InChI_3D 1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-12-10-11-13-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-15-14-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1

AuxInfo 1/0/N:14,15,11,12,13,22,23,30,31,44,45,40,42,41,43,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,46,47,2,3,4,5,48,6,7,8,9,10,53,49,50,54,51,55,52/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s28;s29;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s42s44;;;s46s47;d9;d10;s5s6;s7s8;s46;s9s47;s10s48;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s53;/rC:;1.0015,0,0;-1.1922,-8.1239,0;-.3804,-7.5375,0;-.3065,.9518,0;1.3133,.9518,0;-.8834,-9.0749,0;.4297,-8.1265,0;10.4636,-1.3442,0;10.8961,-4.742,0;1.5883,-.8097,0;-2.1428,-7.8134,0;-.3788,-6.5375,0;-3.8026,3.1375,0;-3.8353,-13.1105,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.4738,-9.882,0;1.3812,-7.8188,0;10.1559,-.3927,0;9.9446,-5.0497,0;-4.1112,2.1863,0;-3.2449,-12.3034,0;-2.2089,1.5691,0;3.2163,1.5672,0;-2.0642,-10.6892,0;2.3327,-7.5111,0;9.8483,.5588,0;8.9931,-5.3573,0;-3.1601,1.8777,0;-2.6546,-11.4963,0;4.1678,1.8749,0;3.2842,-7.2034,0;9.5406,1.5103,0;8.0416,-5.665,0;5.1193,2.1825,0;4.2357,-6.8958,0;9.2329,2.4618,0;7.0901,-5.9727,0;6.0707,2.4902,0;5.1871,-6.5881,0;8.9252,3.4133,0;6.1386,-6.2804,0;7.0222,2.7979,0;7.9737,3.1056,0;12.3645,-4.4079,0;11.7492,-2.5049,0;12.0568,-3.4564,0;9.7935,-2.0864,0;11.6383,-5.4121,0;.5008,1.5426,0;.117,-9.0812,0;12.6722,-5.3594,0;11.4415,-1.5535,0;11.1054,-3.7641,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.298,-8.2887,0;-1.9876,-7.3381,0;-2.6181,-7.6582,0;.1212,-6.5383,0;-.8788,-6.5367,0;-.378,-6.0375,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-4.2389,-12.8153,0;-3.4318,-13.4057,0;-4.1305,-13.5141,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-1.8774,-9.5868,0;-1.0702,-10.1772,0;1.2273,-7.3431,0;1.535,-8.2946,0;9.6802,-.5465,0;10.6317,-.2388,0;10.0984,-5.5254,0;9.7907,-4.5739,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.8414,-12.5986,0;-3.6485,-12.0082,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;-2.4677,-10.394,0;-1.6606,-10.9844,0;2.1788,-7.0354,0;2.4865,-7.9869,0;9.3725,.405,0;10.324,.7126,0;9.1469,-5.8331,0;8.8393,-4.8816,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-2.251,-11.7915,0;-3.0581,-11.2011,0;4.0139,2.3506,0;4.3216,1.3991,0;3.1303,-6.7277,0;3.438,-7.6792,0;9.0648,1.3564,0;10.0163,1.6641,0;8.1955,-6.1408,0;7.8878,-5.1893,0;4.9654,2.6583,0;5.2731,1.7068,0;4.0818,-6.42,0;4.3895,-7.3715,0;8.7571,2.3079,0;9.7086,2.6156,0;7.244,-6.4485,0;6.9363,-5.497,0;5.9169,2.966,0;6.2246,2.0145,0;5.0333,-6.1123,0;5.341,-7.0638,0;8.7714,3.889,0;9.401,3.5671,0;6.2925,-6.7561,0;5.9848,-5.8046,0;6.8684,3.2736,0;7.1761,2.3222,0;8.1276,2.6298,0;7.8199,3.5813,0;12.8403,-4.2541,0;11.8888,-4.5618,0;11.2734,-2.6588,0;12.2249,-2.3511,0;12.5326,-3.3026,0;13.1611,-5.4641,0;

Duplicates ChEBI184716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.sdf

Formula	C₄₈H₈₂O₇
MW	771.17
InChIKey	NDLNCNMCEHUDFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	138
Rotat_Bonds	39
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	14.63
logP	13.2977
PSA	99.11
MR	232.427
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.19882
PM7_Total_Energy_ev	-9073.45294
PM7_Electronic_Energy_ev	-126170.74079
PM7_Dipole_Debye	4.64039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	728.87
PM7_COSMO_Volue_cubic_ang	1134.06
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-3.6985
PM7_Electronigativity_ev	3.6985
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	1.4921896203774407
OPENEYE_Name	[(2~{S})-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-3-hydroxy-propyl] 13-(3-methyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO
InChI	1/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-12-10-11-13-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-15-14-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3
InChI_3D	1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-12-10-11-13-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-15-14-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
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Duplicates	ChEBI184716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184716.sdf