CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187437 (101859)

Formula C₄₆H₇₈O₇

MW 743.12

InChIKey GOFJHMUWQMXSLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 132

Rotat_Bonds 37

Unbranched_Chain 10

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 13.64

logP 12.5175

PSA 99.11

MR 222.813

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.40545

PM7_Total_Energy_ev -8773.46682

PM7_Electronic_Energy_ev -115650.2537

PM7_Dipole_Debye 1.94683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 746.77

PM7_COSMO_Volue_cubic_ang 1093.44

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -3.6975

PM7_Electronigativity_ev 3.6975

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 1.4648565573770491

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

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C

Canonical_SMILES CCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO)C

InChI 1/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-14-10-13-17-21-27-33-46(49)52-41(35-47)36-50-45(48)32-26-20-16-12-11-15-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3

InChI_3D 1S/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-14-10-13-17-21-27-33-46(49)52-41(35-47)36-50-45(48)32-26-20-16-12-11-15-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1

AuxInfo 1/0/N:14,15,11,12,13,22,23,30,31,40,41,42,43,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,44,45,2,3,4,5,46,6,7,8,9,10,51,47,48,52,49,53,50/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s41;s39s40;;;s44s45;d9;d10;s5s6;s7s8;s44;s9s45;s10s46;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;s51;/rC:;1.0015,0,0;25.3344,4.3731,0;24.5225,3.7867,0;-.3065,.9518,0;1.3133,.9518,0;25.0255,5.3242,0;23.7124,4.3758,0;13.2461,.9913,0;9.8483,.5588,0;1.5883,-.8097,0;26.285,4.0627,0;24.5209,2.7867,0;-3.8026,3.1375,0;27.9775,9.3598,0;-1.2577,1.2604,0;2.2648,1.2595,0;25.6159,6.1313,0;22.7609,4.0681,0;14.1975,1.2989,0;9.5406,1.5103,0;-4.1112,2.1863,0;27.3871,8.5527,0;-2.2089,1.5691,0;3.2163,1.5672,0;26.2063,6.9384,0;21.8095,3.7604,0;15.149,1.6066,0;9.2329,2.4618,0;-3.1601,1.8777,0;26.7967,7.7456,0;4.1678,1.8749,0;20.858,3.4527,0;16.1005,1.9143,0;8.9252,3.4133,0;5.1193,2.1825,0;19.9065,3.145,0;17.052,2.222,0;7.9737,3.1056,0;6.0707,2.4902,0;18.955,2.8374,0;18.0035,2.5297,0;7.0222,2.7979,0;10.1823,-.9097,0;12.0853,-.2943,0;11.1338,-.602,0;12.5039,1.6614,0;9.1781,-.1834,0;.5008,1.5426,0;24.0252,5.3304,0;9.2308,-1.2173,0;13.0368,.0134,0;10.8261,.3495,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;26.1297,3.5874,0;26.4402,4.538,0;26.7603,3.9075,0;24.0209,2.7875,0;25.0209,2.7859,0;24.5201,2.2867,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;28.381,9.0646,0;27.5739,9.655,0;28.2727,9.7634,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;26.0195,5.8361,0;25.2124,6.4265,0;22.9148,3.5923,0;22.6071,4.5438,0;14.0437,1.7747,0;14.3514,.8232,0;9.0648,1.3564,0;10.0163,1.6641,0;-4.2655,1.7107,0;-4.5868,2.3406,0;26.9835,8.8479,0;27.7906,8.2575,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;26.6099,6.6432,0;25.8027,7.2336,0;21.9633,3.2847,0;21.6556,4.2361,0;14.9952,2.0824,0;15.3029,1.1309,0;8.7571,2.3079,0;9.7086,2.6156,0;-3.0057,2.3533,0;-3.3144,1.4021,0;26.3931,8.0407,0;27.2003,7.4504,0;4.0139,2.3506,0;4.3216,1.3991,0;21.0118,2.977,0;20.7041,3.9285,0;15.9467,2.39,0;16.2544,1.4386,0;9.401,3.5671,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;20.0603,2.6693,0;19.7526,3.6208,0;16.8982,2.6977,0;17.2059,1.7462,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;19.1088,2.3616,0;18.8012,3.3131,0;17.8497,3.0054,0;18.1573,2.0539,0;7.1761,2.3222,0;6.8684,3.2736,0;10.3362,-1.3854,0;10.0285,-.4339,0;11.9314,.1815,0;12.2391,-.77,0;11.2876,-1.0777,0;9.1262,-1.7063,0;

Duplicates ChEBI187437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.sdf

Formula	C₄₆H₇₈O₇
MW	743.12
InChIKey	GOFJHMUWQMXSLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	132
Rotat_Bonds	37
Unbranched_Chain	10
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	13.64
logP	12.5175
PSA	99.11
MR	222.813
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.40545
PM7_Total_Energy_ev	-8773.46682
PM7_Electronic_Energy_ev	-115650.2537
PM7_Dipole_Debye	1.94683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	746.77
PM7_COSMO_Volue_cubic_ang	1093.44
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-3.6975
PM7_Electronigativity_ev	3.6975
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	1.4648565573770491
OPENEYE_Name	[(1~{S})-1-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxymethyl]-2-hydroxy-ethyl] 11-(3-methyl-5-pentyl-2-furyl)undecanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILES	CCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO)C
InChI	1/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-14-10-13-17-21-27-33-46(49)52-41(35-47)36-50-45(48)32-26-20-16-12-11-15-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3
InChI_3D	1S/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-14-10-13-17-21-27-33-46(49)52-41(35-47)36-50-45(48)32-26-20-16-12-11-15-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1
AuxInfo	1/0/N:14,15,11,12,13,22,23,30,31,40,41,42,43,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,44,45,2,3,4,5,46,6,7,8,9,10,51,47,48,52,49,53,50/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s41;s39s40;;;s44s45;d9;d10;s5s6;s7s8;s44;s9s45;s10s46;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;s51;/rC:;1.0015,0,0;25.3344,4.3731,0;24.5225,3.7867,0;-.3065,.9518,0;1.3133,.9518,0;25.0255,5.3242,0;23.7124,4.3758,0;13.2461,.9913,0;9.8483,.5588,0;1.5883,-.8097,0;26.285,4.0627,0;24.5209,2.7867,0;-3.8026,3.1375,0;27.9775,9.3598,0;-1.2577,1.2604,0;2.2648,1.2595,0;25.6159,6.1313,0;22.7609,4.0681,0;14.1975,1.2989,0;9.5406,1.5103,0;-4.1112,2.1863,0;27.3871,8.5527,0;-2.2089,1.5691,0;3.2163,1.5672,0;26.2063,6.9384,0;21.8095,3.7604,0;15.149,1.6066,0;9.2329,2.4618,0;-3.1601,1.8777,0;26.7967,7.7456,0;4.1678,1.8749,0;20.858,3.4527,0;16.1005,1.9143,0;8.9252,3.4133,0;5.1193,2.1825,0;19.9065,3.145,0;17.052,2.222,0;7.9737,3.1056,0;6.0707,2.4902,0;18.955,2.8374,0;18.0035,2.5297,0;7.0222,2.7979,0;10.1823,-.9097,0;12.0853,-.2943,0;11.1338,-.602,0;12.5039,1.6614,0;9.1781,-.1834,0;.5008,1.5426,0;24.0252,5.3304,0;9.2308,-1.2173,0;13.0368,.0134,0;10.8261,.3495,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;26.1297,3.5874,0;26.4402,4.538,0;26.7603,3.9075,0;24.0209,2.7875,0;25.0209,2.7859,0;24.5201,2.2867,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;28.381,9.0646,0;27.5739,9.655,0;28.2727,9.7634,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;26.0195,5.8361,0;25.2124,6.4265,0;22.9148,3.5923,0;22.6071,4.5438,0;14.0437,1.7747,0;14.3514,.8232,0;9.0648,1.3564,0;10.0163,1.6641,0;-4.2655,1.7107,0;-4.5868,2.3406,0;26.9835,8.8479,0;27.7906,8.2575,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;26.6099,6.6432,0;25.8027,7.2336,0;21.9633,3.2847,0;21.6556,4.2361,0;14.9952,2.0824,0;15.3029,1.1309,0;8.7571,2.3079,0;9.7086,2.6156,0;-3.0057,2.3533,0;-3.3144,1.4021,0;26.3931,8.0407,0;27.2003,7.4504,0;4.0139,2.3506,0;4.3216,1.3991,0;21.0118,2.977,0;20.7041,3.9285,0;15.9467,2.39,0;16.2544,1.4386,0;9.401,3.5671,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;20.0603,2.6693,0;19.7526,3.6208,0;16.8982,2.6977,0;17.2059,1.7462,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;19.1088,2.3616,0;18.8012,3.3131,0;17.8497,3.0054,0;18.1573,2.0539,0;7.1761,2.3222,0;6.8684,3.2736,0;10.3362,-1.3854,0;10.0285,-.4339,0;11.9314,.1815,0;12.2391,-.77,0;11.2876,-1.0777,0;9.1262,-1.7063,0;
Duplicates	ChEBI187437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187437.sdf