CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186231 (100778)

Formula C₄₈H₈₂O₇

MW 771.17

InChIKey IWVVZKHYICKZQX-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 -432.95415

PM7_Total_Energy_ev -9073.40741

PM7_Electronic_Energy_ev -124109.34774

PM7_Dipole_Debye 1.48752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 753.47

PM7_COSMO_Volue_cubic_ang 1131.76

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -3.758

PM7_Electronigativity_ev 3.758

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 1.527093858131488

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

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO

InChI 1/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-19-23-29-35-48(51)54-43(37-49)38-52-47(50)34-28-22-18-13-11-10-12-17-21-27-33-46-41(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)31-26-20-16-14-15-19-23-29-35-48(51)54-43(37-49)38-52-47(50)34-28-22-18-13-11-10-12-17-21-27-33-46-41(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:14,15,11,12,13,22,23,30,31,44,45,41,42,40,43,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,46,47,2,3,4,5,48,6,7,8,9,10,53,49,50,54,51,55,52/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;s39s40;s41;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;7.35,21.7254,0;7.9364,20.9135,0;-.3065,.9518,0;1.3133,.9518,0;6.3989,21.4166,0;7.3473,20.1035,0;11.3472,7.7341,0;11.7797,4.3363,0;1.5883,-.8097,0;7.6604,22.676,0;8.9364,20.9119,0;-3.8026,3.1375,0;2.3633,24.3685,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.5918,22.007,0;7.655,19.152,0;11.0395,8.6856,0;10.8282,4.0286,0;-4.1112,2.1863,0;3.1704,23.7781,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.7847,22.5973,0;7.9627,18.2005,0;10.7319,9.6371,0;9.8767,3.721,0;-3.1601,1.8777,0;3.9776,23.1877,0;4.1678,1.8749,0;8.2704,17.249,0;10.4242,10.5886,0;8.9252,3.4133,0;5.1193,2.1825,0;8.5781,16.2975,0;10.1165,11.5401,0;7.9737,3.1056,0;6.0707,2.4902,0;8.8858,15.346,0;9.8088,12.4916,0;7.0222,2.7979,0;9.1934,14.3945,0;9.5011,13.443,0;13.2481,4.6704,0;12.6328,6.5733,0;12.9404,5.6219,0;10.6771,6.9919,0;12.5219,3.6661,0;.5008,1.5426,0;6.3927,20.4162,0;13.5558,3.7189,0;12.3251,7.5248,0;11.989,5.3142,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;8.1357,22.5208,0;7.1851,22.8312,0;7.8156,23.1513,0;8.9356,20.4119,0;8.9372,21.4119,0;9.4364,20.9111,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.6585,24.7721,0;2.0681,23.9649,0;1.9597,24.6637,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;5.887,22.4105,0;5.2966,21.6034,0;8.1308,19.3058,0;7.1793,18.9981,0;10.5638,8.5318,0;11.5153,8.8394,0;10.982,3.5529,0;10.6743,4.5044,0;-4.2655,1.7107,0;-4.5868,2.3406,0;2.8752,23.3745,0;3.4656,24.1817,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;5.0799,23.0009,0;4.4895,22.1938,0;8.4385,18.3543,0;7.487,18.0466,0;10.2561,9.4833,0;11.2076,9.7909,0;10.0305,3.2452,0;9.7229,4.1967,0;-3.0057,2.3533,0;-3.3144,1.4021,0;3.6824,22.7842,0;4.2727,23.5913,0;4.0139,2.3506,0;4.3216,1.3991,0;8.7461,17.4028,0;7.7946,17.0952,0;9.9484,10.4347,0;10.8999,10.7424,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;9.0538,16.4514,0;8.1023,16.1437,0;9.6407,11.3862,0;10.5922,11.6939,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;9.3615,15.4999,0;8.41,15.1922,0;9.3331,12.3377,0;10.2846,12.6454,0;7.1761,2.3222,0;6.8684,3.2736,0;9.6692,14.5484,0;8.7177,14.2407,0;9.0254,13.2892,0;9.9769,13.5969,0;13.7239,4.8242,0;12.7724,4.5165,0;12.157,6.4195,0;13.1085,6.7272,0;13.4162,5.7757,0;14.0447,3.6142,0;

Duplicates ChEBI186231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.sdf

Formula	C₄₈H₈₂O₇
MW	771.17
InChIKey	IWVVZKHYICKZQX-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	-432.95415
PM7_Total_Energy_ev	-9073.40741
PM7_Electronic_Energy_ev	-124109.34774
PM7_Dipole_Debye	1.48752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	753.47
PM7_COSMO_Volue_cubic_ang	1131.76
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-3.758
PM7_Electronigativity_ev	3.758
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	1.527093858131488
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO
InChI	1/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-19-23-29-35-48(51)54-43(37-49)38-52-47(50)34-28-22-18-13-11-10-12-17-21-27-33-46-41(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)31-26-20-16-14-15-19-23-29-35-48(51)54-43(37-49)38-52-47(50)34-28-22-18-13-11-10-12-17-21-27-33-46-41(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:14,15,11,12,13,22,23,30,31,44,45,41,42,40,43,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,46,47,2,3,4,5,48,6,7,8,9,10,53,49,50,54,51,55,52/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;s39s40;s41;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;7.35,21.7254,0;7.9364,20.9135,0;-.3065,.9518,0;1.3133,.9518,0;6.3989,21.4166,0;7.3473,20.1035,0;11.3472,7.7341,0;11.7797,4.3363,0;1.5883,-.8097,0;7.6604,22.676,0;8.9364,20.9119,0;-3.8026,3.1375,0;2.3633,24.3685,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.5918,22.007,0;7.655,19.152,0;11.0395,8.6856,0;10.8282,4.0286,0;-4.1112,2.1863,0;3.1704,23.7781,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.7847,22.5973,0;7.9627,18.2005,0;10.7319,9.6371,0;9.8767,3.721,0;-3.1601,1.8777,0;3.9776,23.1877,0;4.1678,1.8749,0;8.2704,17.249,0;10.4242,10.5886,0;8.9252,3.4133,0;5.1193,2.1825,0;8.5781,16.2975,0;10.1165,11.5401,0;7.9737,3.1056,0;6.0707,2.4902,0;8.8858,15.346,0;9.8088,12.4916,0;7.0222,2.7979,0;9.1934,14.3945,0;9.5011,13.443,0;13.2481,4.6704,0;12.6328,6.5733,0;12.9404,5.6219,0;10.6771,6.9919,0;12.5219,3.6661,0;.5008,1.5426,0;6.3927,20.4162,0;13.5558,3.7189,0;12.3251,7.5248,0;11.989,5.3142,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;8.1357,22.5208,0;7.1851,22.8312,0;7.8156,23.1513,0;8.9356,20.4119,0;8.9372,21.4119,0;9.4364,20.9111,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.6585,24.7721,0;2.0681,23.9649,0;1.9597,24.6637,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;5.887,22.4105,0;5.2966,21.6034,0;8.1308,19.3058,0;7.1793,18.9981,0;10.5638,8.5318,0;11.5153,8.8394,0;10.982,3.5529,0;10.6743,4.5044,0;-4.2655,1.7107,0;-4.5868,2.3406,0;2.8752,23.3745,0;3.4656,24.1817,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;5.0799,23.0009,0;4.4895,22.1938,0;8.4385,18.3543,0;7.487,18.0466,0;10.2561,9.4833,0;11.2076,9.7909,0;10.0305,3.2452,0;9.7229,4.1967,0;-3.0057,2.3533,0;-3.3144,1.4021,0;3.6824,22.7842,0;4.2727,23.5913,0;4.0139,2.3506,0;4.3216,1.3991,0;8.7461,17.4028,0;7.7946,17.0952,0;9.9484,10.4347,0;10.8999,10.7424,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;9.0538,16.4514,0;8.1023,16.1437,0;9.6407,11.3862,0;10.5922,11.6939,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;9.3615,15.4999,0;8.41,15.1922,0;9.3331,12.3377,0;10.2846,12.6454,0;7.1761,2.3222,0;6.8684,3.2736,0;9.6692,14.5484,0;8.7177,14.2407,0;9.0254,13.2892,0;9.9769,13.5969,0;13.7239,4.8242,0;12.7724,4.5165,0;12.157,6.4195,0;13.1085,6.7272,0;13.4162,5.7757,0;14.0447,3.6142,0;
Duplicates	ChEBI186231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186231.sdf