CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185487 (100116)

Formula C₄₆H₇₈O₇

MW 743.12

InChIKey JCPQAHVULCUDFY-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 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 13.64

logP 12.5175

PSA 99.11

MR 222.813

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.89264

PM7_Total_Energy_ev -8773.45441

PM7_Electronic_Energy_ev -116977.51515

PM7_Dipole_Debye 2.21517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev 0.851

PM7_COSMO_Area_square_ang 720.74

PM7_COSMO_Volue_cubic_ang 1103.41

PM7_Electron_Affinity_ev -0.851

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -3.7265

PM7_Electronigativity_ev 3.7265

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 1.5168544238121244

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate

SMILES c1c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C

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

InChI 1/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(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)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(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:14,15,11,12,13,22,23,30,31,42,43,40,41,37,39,36,38,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,44,45,2,3,4,5,46,6,7,8,9,10,51,47,48,52,49,53,50/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;s34s36;s35;s37;s39;s40;s41s42;;;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;8.8871,19.3511,0;9.4735,18.5393,0;-.3065,.9518,0;1.3133,.9518,0;7.9361,19.0423,0;8.8845,17.7292,0;9.8767,3.721,0;12.8844,5.3598,0;1.5883,-.8097,0;9.1975,20.3017,0;10.4735,18.5377,0;-3.8026,3.1375,0;3.9004,21.9942,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.1289,19.6327,0;9.1922,16.7777,0;8.9252,3.4133,0;12.5767,6.3113,0;-4.1112,2.1863,0;4.7076,21.4038,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.3218,20.2231,0;9.4998,15.8262,0;7.9737,3.1056,0;12.269,7.2628,0;-3.1601,1.8777,0;5.5147,20.8135,0;4.1678,1.8749,0;9.8075,14.8747,0;7.0222,2.7979,0;11.9613,8.2143,0;5.1193,2.1825,0;10.1152,13.9232,0;6.0707,2.4902,0;11.6536,9.1658,0;10.4229,12.9718,0;11.3459,10.1173,0;10.7306,12.0203,0;11.0383,11.0688,0;13.4734,3.9738,0;11.5704,3.3585,0;12.5219,3.6662,0;10.086,4.6988,0;13.8622,5.1506,0;.5008,1.5426,0;7.9298,18.0419,0;14.4249,4.2815,0;10.6189,3.0508,0;12.2142,4.6176,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;9.6728,20.1465,0;8.7222,20.4569,0;9.3528,20.777,0;10.4727,18.0377,0;10.4743,19.0377,0;10.9735,18.5369,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;4.1956,22.3978,0;3.6053,21.5907,0;3.4969,22.2894,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;7.4241,20.0363,0;6.8337,19.2291,0;8.7164,16.6239,0;9.6679,16.9315,0;8.7714,3.889,0;9.0791,2.9375,0;13.0524,6.4652,0;12.1009,6.1575,0;-4.2655,1.7107,0;-4.5868,2.3406,0;4.4124,21.0003,0;5.0028,21.8074,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;6.617,20.6266,0;6.0266,19.8195,0;9.0241,15.6724,0;9.9756,15.9801,0;7.8199,3.5813,0;8.1276,2.6298,0;12.7447,7.4167,0;11.7933,7.109,0;-3.0057,2.3533,0;-3.3144,1.4021,0;5.2195,20.4099,0;5.8099,21.217,0;4.3216,1.3991,0;4.0139,2.3506,0;9.3318,14.7209,0;10.2833,15.0286,0;6.8684,3.2736,0;7.1761,2.3222,0;12.4371,8.3682,0;11.4856,8.0605,0;5.2731,1.7068,0;4.9654,2.6583,0;9.6395,13.7694,0;10.591,14.0771,0;5.9169,2.966,0;6.2246,2.0145,0;12.1294,9.3196,0;11.1779,9.012,0;9.9472,12.8179,0;10.8986,13.1256,0;11.8217,10.2711,0;10.8702,9.9634,0;10.2548,11.8664,0;11.2063,12.1741,0;11.514,11.2226,0;10.5625,10.9149,0;13.6272,3.4981,0;13.3195,4.4496,0;11.4166,3.8342,0;11.7242,2.8827,0;12.6757,3.1904,0;14.796,3.9464,0;

Duplicates ChEBI185487

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.sdf

Formula	C₄₆H₇₈O₇
MW	743.12
InChIKey	JCPQAHVULCUDFY-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	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	13.64
logP	12.5175
PSA	99.11
MR	222.813
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.89264
PM7_Total_Energy_ev	-8773.45441
PM7_Electronic_Energy_ev	-116977.51515
PM7_Dipole_Debye	2.21517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	0.851
PM7_COSMO_Area_square_ang	720.74
PM7_COSMO_Volue_cubic_ang	1103.41
PM7_Electron_Affinity_ev	-0.851
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-3.7265
PM7_Electronigativity_ev	3.7265
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	1.5168544238121244
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO
InChI	1/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(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)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(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:14,15,11,12,13,22,23,30,31,42,43,40,41,37,39,36,38,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,1,44,45,2,3,4,5,46,6,7,8,9,10,51,47,48,52,49,53,50/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;s34s36;s35;s37;s39;s40;s41s42;;;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;8.8871,19.3511,0;9.4735,18.5393,0;-.3065,.9518,0;1.3133,.9518,0;7.9361,19.0423,0;8.8845,17.7292,0;9.8767,3.721,0;12.8844,5.3598,0;1.5883,-.8097,0;9.1975,20.3017,0;10.4735,18.5377,0;-3.8026,3.1375,0;3.9004,21.9942,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.1289,19.6327,0;9.1922,16.7777,0;8.9252,3.4133,0;12.5767,6.3113,0;-4.1112,2.1863,0;4.7076,21.4038,0;-2.2089,1.5691,0;3.2163,1.5672,0;6.3218,20.2231,0;9.4998,15.8262,0;7.9737,3.1056,0;12.269,7.2628,0;-3.1601,1.8777,0;5.5147,20.8135,0;4.1678,1.8749,0;9.8075,14.8747,0;7.0222,2.7979,0;11.9613,8.2143,0;5.1193,2.1825,0;10.1152,13.9232,0;6.0707,2.4902,0;11.6536,9.1658,0;10.4229,12.9718,0;11.3459,10.1173,0;10.7306,12.0203,0;11.0383,11.0688,0;13.4734,3.9738,0;11.5704,3.3585,0;12.5219,3.6662,0;10.086,4.6988,0;13.8622,5.1506,0;.5008,1.5426,0;7.9298,18.0419,0;14.4249,4.2815,0;10.6189,3.0508,0;12.2142,4.6176,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;9.6728,20.1465,0;8.7222,20.4569,0;9.3528,20.777,0;10.4727,18.0377,0;10.4743,19.0377,0;10.9735,18.5369,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;4.1956,22.3978,0;3.6053,21.5907,0;3.4969,22.2894,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;7.4241,20.0363,0;6.8337,19.2291,0;8.7164,16.6239,0;9.6679,16.9315,0;8.7714,3.889,0;9.0791,2.9375,0;13.0524,6.4652,0;12.1009,6.1575,0;-4.2655,1.7107,0;-4.5868,2.3406,0;4.4124,21.0003,0;5.0028,21.8074,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;6.617,20.6266,0;6.0266,19.8195,0;9.0241,15.6724,0;9.9756,15.9801,0;7.8199,3.5813,0;8.1276,2.6298,0;12.7447,7.4167,0;11.7933,7.109,0;-3.0057,2.3533,0;-3.3144,1.4021,0;5.2195,20.4099,0;5.8099,21.217,0;4.3216,1.3991,0;4.0139,2.3506,0;9.3318,14.7209,0;10.2833,15.0286,0;6.8684,3.2736,0;7.1761,2.3222,0;12.4371,8.3682,0;11.4856,8.0605,0;5.2731,1.7068,0;4.9654,2.6583,0;9.6395,13.7694,0;10.591,14.0771,0;5.9169,2.966,0;6.2246,2.0145,0;12.1294,9.3196,0;11.1779,9.012,0;9.9472,12.8179,0;10.8986,13.1256,0;11.8217,10.2711,0;10.8702,9.9634,0;10.2548,11.8664,0;11.2063,12.1741,0;11.514,11.2226,0;10.5625,10.9149,0;13.6272,3.4981,0;13.3195,4.4496,0;11.4166,3.8342,0;11.7242,2.8827,0;12.6757,3.1904,0;14.796,3.9464,0;
Duplicates	ChEBI185487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185487.sdf