CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180852 (96631)

Formula C₄₇H₈₀O₇

MW 757.14

InChIKey YDLVKXFDBPVVCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 135

Rotat_Bonds 37

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 13.94

logP 12.8259

PSA 99.11

MR 227.779

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.28935

PM7_Total_Energy_ev -8923.53965

PM7_Electronic_Energy_ev -125559.87053

PM7_Dipole_Debye 1.99173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev 0.915

PM7_COSMO_Area_square_ang 670.8

PM7_COSMO_Volue_cubic_ang 1130.98

PM7_Electron_Affinity_ev -0.915

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -3.648

PM7_Electronigativity_ev 3.648

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 1.4582406311637082

OPENEYE_Name [(1~{S})-1-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxymethyl]-2-hydroxy-ethyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate

SMILES c1(c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)CO

InChI 1/C47H80O7/c1-7-9-24-30-43-39(5)40(6)45(54-43)32-26-20-16-12-10-11-13-19-23-28-34-47(50)52-41(35-48)36-51-46(49)33-27-22-18-15-14-17-21-25-31-44-38(4)37(3)42(53-44)29-8-2/h41,48H,7-36H2,1-6H3

InChI_3D 1S/C47H80O7/c1-7-9-24-30-43-39(5)40(6)45(54-43)32-26-20-16-12-10-11-13-19-23-28-34-47(50)52-41(35-48)36-51-46(49)33-27-22-18-15-14-17-21-25-31-44-38(4)37(3)42(53-44)29-8-2/h41,48H,7-36H2,1-6H3/t41-/m0/s1

AuxInfo 1/0/N:16,15,11,12,13,14,24,23,30,43,44,40,42,39,41,36,35,37,38,32,31,33,34,25,26,27,28,29,17,19,18,20,21,22,45,46,1,2,3,4,47,5,7,6,8,9,10,52,48,49,53,54,50,51/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16;s19;s18;s20;s21;s22;s24s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42s43;;;s45s46;d9;d10;s5s6;s7s8;s45;s9s46;s10s47;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s52;/rC:;1.0015,0,0;-3.7106,-6.8363,0;-2.8987,-6.2499,0;-.3065,.9518,0;1.3133,.9518,0;-3.4018,-7.7873,0;-2.0886,-6.8389,0;9.8483,.5588,0;10.2807,-2.839,0;-.5888,-.8082,0;1.5883,-.8097,0;-4.6612,-6.5258,0;-2.8971,-5.2499,0;-3.1601,1.8777,0;-.7636,-10.956,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.9921,-8.5944,0;-1.1372,-6.5312,0;9.5406,1.5103,0;9.3292,-3.1467,0;-2.2089,1.5691,0;-1.5708,-10.3656,0;-3.185,-9.1848,0;3.2163,1.5672,0;-.1857,-6.2235,0;9.2329,2.4618,0;8.3777,-3.4544,0;-2.3779,-9.7752,0;4.1678,1.8749,0;.7658,-5.9158,0;8.9252,3.4133,0;7.4262,-3.762,0;5.1193,2.1825,0;1.7173,-5.6081,0;7.9737,3.1056,0;6.4748,-4.0697,0;6.0707,2.4902,0;2.6688,-5.3005,0;7.0222,2.7979,0;5.5233,-4.3774,0;3.6203,-4.9928,0;4.5718,-4.6851,0;11.7492,-2.5049,0;11.1338,-.602,0;11.4415,-1.5535,0;9.1781,-.1834,0;11.0229,-3.5092,0;.5008,1.5426,0;-2.4014,-7.7936,0;12.0569,-3.4564,0;10.8261,.3495,0;10.49,-1.8611,0;-.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;-4.506,-6.0505,0;-4.8164,-7.0011,0;-5.1365,-6.3706,0;-2.3971,-5.2507,0;-3.3971,-5.2491,0;-2.8963,-4.7499,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.0588,-11.3595,0;-.4684,-10.5524,0;-.3601,-11.2511,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-4.3957,-8.2992,0;-4.2873,-8.998,0;-1.291,-6.0555,0;-.9833,-7.0069,0;9.0648,1.3564,0;10.0163,1.6641,0;9.4831,-3.6224,0;9.1754,-2.6709,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-1.2756,-9.962,0;-1.866,-10.7691,0;-3.4802,-9.5884,0;-2.8898,-8.7812,0;3.0624,2.0429,0;3.3701,1.0914,0;-.3395,-5.7478,0;-.0318,-6.6993,0;8.7571,2.3079,0;9.7086,2.6156,0;8.5316,-3.9301,0;8.2239,-2.9786,0;-2.0827,-9.3716,0;-2.6731,-10.1788,0;4.0139,2.3506,0;4.3216,1.3991,0;.612,-5.4401,0;.9197,-6.3916,0;8.7714,3.889,0;9.401,3.5671,0;7.5801,-4.2378,0;7.2724,-3.2863,0;4.9654,2.6583,0;5.2731,1.7068,0;1.5635,-5.1324,0;1.8712,-6.0839,0;8.1276,2.6298,0;7.8199,3.5813,0;6.6286,-4.5455,0;6.3209,-3.594,0;5.9169,2.966,0;6.2246,2.0145,0;2.515,-4.8247,0;2.8226,-5.7762,0;7.1761,2.3222,0;6.8684,3.2736,0;5.6771,-4.8532,0;5.3694,-3.9017,0;3.4664,-4.517,0;3.7741,-5.4685,0;4.7256,-5.1608,0;4.4179,-4.2094,0;12.2249,-2.3511,0;11.2734,-2.6588,0;10.6581,-.7558,0;11.6095,-.4481,0;11.9172,-1.3996,0;12.5458,-3.5611,0;

Duplicates ChEBI180852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.sdf

Formula	C₄₇H₈₀O₇
MW	757.14
InChIKey	YDLVKXFDBPVVCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	135
Rotat_Bonds	37
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	13.94
logP	12.8259
PSA	99.11
MR	227.779
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.28935
PM7_Total_Energy_ev	-8923.53965
PM7_Electronic_Energy_ev	-125559.87053
PM7_Dipole_Debye	1.99173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	0.915
PM7_COSMO_Area_square_ang	670.8
PM7_COSMO_Volue_cubic_ang	1130.98
PM7_Electron_Affinity_ev	-0.915
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-3.648
PM7_Electronigativity_ev	3.648
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	1.4582406311637082
OPENEYE_Name	[(1~{S})-1-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxymethyl]-2-hydroxy-ethyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1(c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)CO
InChI	1/C47H80O7/c1-7-9-24-30-43-39(5)40(6)45(54-43)32-26-20-16-12-10-11-13-19-23-28-34-47(50)52-41(35-48)36-51-46(49)33-27-22-18-15-14-17-21-25-31-44-38(4)37(3)42(53-44)29-8-2/h41,48H,7-36H2,1-6H3
InChI_3D	1S/C47H80O7/c1-7-9-24-30-43-39(5)40(6)45(54-43)32-26-20-16-12-10-11-13-19-23-28-34-47(50)52-41(35-48)36-51-46(49)33-27-22-18-15-14-17-21-25-31-44-38(4)37(3)42(53-44)29-8-2/h41,48H,7-36H2,1-6H3/t41-/m0/s1
AuxInfo	1/0/N:16,15,11,12,13,14,24,23,30,43,44,40,42,39,41,36,35,37,38,32,31,33,34,25,26,27,28,29,17,19,18,20,21,22,45,46,1,2,3,4,47,5,7,6,8,9,10,52,48,49,53,54,50,51/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16;s19;s18;s20;s21;s22;s24s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42s43;;;s45s46;d9;d10;s5s6;s7s8;s45;s9s46;s10s47;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s52;/rC:;1.0015,0,0;-3.7106,-6.8363,0;-2.8987,-6.2499,0;-.3065,.9518,0;1.3133,.9518,0;-3.4018,-7.7873,0;-2.0886,-6.8389,0;9.8483,.5588,0;10.2807,-2.839,0;-.5888,-.8082,0;1.5883,-.8097,0;-4.6612,-6.5258,0;-2.8971,-5.2499,0;-3.1601,1.8777,0;-.7636,-10.956,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.9921,-8.5944,0;-1.1372,-6.5312,0;9.5406,1.5103,0;9.3292,-3.1467,0;-2.2089,1.5691,0;-1.5708,-10.3656,0;-3.185,-9.1848,0;3.2163,1.5672,0;-.1857,-6.2235,0;9.2329,2.4618,0;8.3777,-3.4544,0;-2.3779,-9.7752,0;4.1678,1.8749,0;.7658,-5.9158,0;8.9252,3.4133,0;7.4262,-3.762,0;5.1193,2.1825,0;1.7173,-5.6081,0;7.9737,3.1056,0;6.4748,-4.0697,0;6.0707,2.4902,0;2.6688,-5.3005,0;7.0222,2.7979,0;5.5233,-4.3774,0;3.6203,-4.9928,0;4.5718,-4.6851,0;11.7492,-2.5049,0;11.1338,-.602,0;11.4415,-1.5535,0;9.1781,-.1834,0;11.0229,-3.5092,0;.5008,1.5426,0;-2.4014,-7.7936,0;12.0569,-3.4564,0;10.8261,.3495,0;10.49,-1.8611,0;-.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;-4.506,-6.0505,0;-4.8164,-7.0011,0;-5.1365,-6.3706,0;-2.3971,-5.2507,0;-3.3971,-5.2491,0;-2.8963,-4.7499,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.0588,-11.3595,0;-.4684,-10.5524,0;-.3601,-11.2511,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-4.3957,-8.2992,0;-4.2873,-8.998,0;-1.291,-6.0555,0;-.9833,-7.0069,0;9.0648,1.3564,0;10.0163,1.6641,0;9.4831,-3.6224,0;9.1754,-2.6709,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-1.2756,-9.962,0;-1.866,-10.7691,0;-3.4802,-9.5884,0;-2.8898,-8.7812,0;3.0624,2.0429,0;3.3701,1.0914,0;-.3395,-5.7478,0;-.0318,-6.6993,0;8.7571,2.3079,0;9.7086,2.6156,0;8.5316,-3.9301,0;8.2239,-2.9786,0;-2.0827,-9.3716,0;-2.6731,-10.1788,0;4.0139,2.3506,0;4.3216,1.3991,0;.612,-5.4401,0;.9197,-6.3916,0;8.7714,3.889,0;9.401,3.5671,0;7.5801,-4.2378,0;7.2724,-3.2863,0;4.9654,2.6583,0;5.2731,1.7068,0;1.5635,-5.1324,0;1.8712,-6.0839,0;8.1276,2.6298,0;7.8199,3.5813,0;6.6286,-4.5455,0;6.3209,-3.594,0;5.9169,2.966,0;6.2246,2.0145,0;2.515,-4.8247,0;2.8226,-5.7762,0;7.1761,2.3222,0;6.8684,3.2736,0;5.6771,-4.8532,0;5.3694,-3.9017,0;3.4664,-4.517,0;3.7741,-5.4685,0;4.7256,-5.1608,0;4.4179,-4.2094,0;12.2249,-2.3511,0;11.2734,-2.6588,0;10.6581,-.7558,0;11.6095,-.4481,0;11.9172,-1.3996,0;12.5458,-3.5611,0;
Duplicates	ChEBI180852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180852.sdf