CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180748_s0 (96530)

Formula C₃₄H₆₆O₃

MW 522.89

InChIKey JYPKFERLDBSINL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 26

Unbranched_Chain 13

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 12.82

logP 10.5633

PSA 46.53

MR 165.885

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.85416

PM7_Total_Energy_ev -5957.10992

PM7_Electronic_Energy_ev -55220.49007

PM7_Dipole_Debye 4.71761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 699.8

PM7_COSMO_Volue_cubic_ang 765.78

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 11.294

PM7_Global_Hardness_ev 5.647

PM7_Global_Softness_ev 0.17708517797060386

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.41175

PM7_Electrophilicity_ev 2.0171355587037363

OPENEYE_Name (4~{R},6~{R})-6-[(2~{S},16~{S},19~{R})-2-hydroxy-16,19-dimethyl-hexacosyl]-4-methyl-tetrahydropyran-2-one

SMILES C1(=O)CC(CC(O1)CC(CCCCCCCCCCCCCC(C)CCC(C)CCCCCCC)O)C

Canonical_SMILES CCCCCCC[C@H](CC[C@H](CCCCCCCCCCCCC[C@@H](C[C@H]1C[C@@H](C)CC(=O)O1)O)C)C

InChI 1/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3

InChI_3D 1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3/t29-,30+,31-,32+,33-/m1/s1

AuxInfo 1/0/N:7,8,9,6,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,31,29,30,3,2,10,32,33,4,34,5,1,37,35,36/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s4;;;;s5;s7;s11;s12;;s14;s14;s15;s16;s17;s18;s13;s19;s20;s21;s22;s23;s24;s25;;s29;s26;s8s27s29;s9s28s30;s10s31;d1;s1s5;s34;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s33;s34;s37;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.1236,-1.3417,0;9.8561,25.8996,0;8.3744,18.9855,0;5.4606,16.8619,0;1.2132,2.441,0;9.5103,24.9612,0;9.1646,24.0229,0;8.8189,23.0845,0;3.9789,9.9478,0;4.3246,10.8861,0;3.6332,9.0094,0;4.6704,11.8244,0;3.2875,8.0711,0;5.0161,12.7628,0;2.9418,7.1327,0;8.4732,22.1462,0;5.3618,13.7011,0;2.5961,6.1944,0;8.1275,21.2078,0;5.7075,14.6395,0;2.2504,5.2561,0;7.7818,20.2695,0;6.0532,15.5778,0;7.0903,18.3928,0;6.7446,17.4545,0;1.9046,4.3177,0;7.4361,19.3312,0;6.3989,16.5161,0;1.5589,3.3794,0;-1.735,2.0001,0;0,2.0104,0;.6206,3.7251,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;9.3869,26.0724,0;10.3252,25.7267,0;10.0289,26.3687,0;8.2015,18.5163,0;8.5473,19.4546,0;8.8436,18.8126,0;5.6334,17.331,0;5.2877,16.3927,0;4.9914,17.0347,0;.744,2.6139,0;1.6824,2.2682,0;9.0412,25.1341,0;9.9795,24.7884,0;8.6955,24.1957,0;9.6338,23.85,0;8.3497,23.2574,0;9.2881,22.9117,0;4.4481,9.7749,0;3.5098,10.1206,0;4.7938,10.7132,0;3.8555,11.059,0;4.1024,8.8366,0;3.164,9.1823,0;5.1395,11.6516,0;4.2012,11.9973,0;3.7567,7.8982,0;2.8183,8.2439,0;5.4852,12.5899,0;4.5469,12.9356,0;3.411,6.9599,0;2.4726,7.3056,0;8.004,22.319,0;8.9424,21.9733,0;5.8309,13.5283,0;4.8926,13.874,0;3.0652,6.0215,0;2.1269,6.3673,0;7.6583,21.3807,0;8.5967,21.035,0;6.1767,14.4666,0;5.2383,14.8123,0;2.7195,5.0832,0;1.7812,5.4289,0;7.3126,20.4424,0;8.2509,20.0966,0;6.5224,15.4049,0;5.584,15.7507,0;7.5595,18.22,0;6.6212,18.5657,0;6.2755,17.6273,0;7.2138,17.2816,0;2.3738,4.1449,0;1.4355,4.4906,0;6.9669,19.504,0;6.8681,16.3433,0;2.0281,3.2065,0;.2363,3.4052,0;

Duplicates ChEBI180748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.sdf

Formula	C₃₄H₆₆O₃
MW	522.89
InChIKey	JYPKFERLDBSINL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	26
Unbranched_Chain	13
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	12.82
logP	10.5633
PSA	46.53
MR	165.885
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.85416
PM7_Total_Energy_ev	-5957.10992
PM7_Electronic_Energy_ev	-55220.49007
PM7_Dipole_Debye	4.71761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	699.8
PM7_COSMO_Volue_cubic_ang	765.78
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	11.294
PM7_Global_Hardness_ev	5.647
PM7_Global_Softness_ev	0.17708517797060386
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.41175
PM7_Electrophilicity_ev	2.0171355587037363
OPENEYE_Name	(4~{R},6~{R})-6-[(2~{S},16~{S},19~{R})-2-hydroxy-16,19-dimethyl-hexacosyl]-4-methyl-tetrahydropyran-2-one
SMILES	C1(=O)CC(CC(O1)CC(CCCCCCCCCCCCCC(C)CCC(C)CCCCCCC)O)C
Canonical_SMILES	CCCCCCC[C@H](CC[C@H](CCCCCCCCCCCCC[C@@H](C[C@H]1C[C@@H](C)CC(=O)O1)O)C)C
InChI	1/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3
InChI_3D	1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3/t29-,30+,31-,32+,33-/m1/s1
AuxInfo	1/0/N:7,8,9,6,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,31,29,30,3,2,10,32,33,4,34,5,1,37,35,36/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s4;;;;s5;s7;s11;s12;;s14;s14;s15;s16;s17;s18;s13;s19;s20;s21;s22;s23;s24;s25;;s29;s26;s8s27s29;s9s28s30;s10s31;d1;s1s5;s34;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s33;s34;s37;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.1236,-1.3417,0;9.8561,25.8996,0;8.3744,18.9855,0;5.4606,16.8619,0;1.2132,2.441,0;9.5103,24.9612,0;9.1646,24.0229,0;8.8189,23.0845,0;3.9789,9.9478,0;4.3246,10.8861,0;3.6332,9.0094,0;4.6704,11.8244,0;3.2875,8.0711,0;5.0161,12.7628,0;2.9418,7.1327,0;8.4732,22.1462,0;5.3618,13.7011,0;2.5961,6.1944,0;8.1275,21.2078,0;5.7075,14.6395,0;2.2504,5.2561,0;7.7818,20.2695,0;6.0532,15.5778,0;7.0903,18.3928,0;6.7446,17.4545,0;1.9046,4.3177,0;7.4361,19.3312,0;6.3989,16.5161,0;1.5589,3.3794,0;-1.735,2.0001,0;0,2.0104,0;.6206,3.7251,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;9.3869,26.0724,0;10.3252,25.7267,0;10.0289,26.3687,0;8.2015,18.5163,0;8.5473,19.4546,0;8.8436,18.8126,0;5.6334,17.331,0;5.2877,16.3927,0;4.9914,17.0347,0;.744,2.6139,0;1.6824,2.2682,0;9.0412,25.1341,0;9.9795,24.7884,0;8.6955,24.1957,0;9.6338,23.85,0;8.3497,23.2574,0;9.2881,22.9117,0;4.4481,9.7749,0;3.5098,10.1206,0;4.7938,10.7132,0;3.8555,11.059,0;4.1024,8.8366,0;3.164,9.1823,0;5.1395,11.6516,0;4.2012,11.9973,0;3.7567,7.8982,0;2.8183,8.2439,0;5.4852,12.5899,0;4.5469,12.9356,0;3.411,6.9599,0;2.4726,7.3056,0;8.004,22.319,0;8.9424,21.9733,0;5.8309,13.5283,0;4.8926,13.874,0;3.0652,6.0215,0;2.1269,6.3673,0;7.6583,21.3807,0;8.5967,21.035,0;6.1767,14.4666,0;5.2383,14.8123,0;2.7195,5.0832,0;1.7812,5.4289,0;7.3126,20.4424,0;8.2509,20.0966,0;6.5224,15.4049,0;5.584,15.7507,0;7.5595,18.22,0;6.6212,18.5657,0;6.2755,17.6273,0;7.2138,17.2816,0;2.3738,4.1449,0;1.4355,4.4906,0;6.9669,19.504,0;6.8681,16.3433,0;2.0281,3.2065,0;.2363,3.4052,0;
Duplicates	ChEBI180748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180748_s0.sdf