CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192160 (105816)

Formula C₂₄H₃₆O₆

MW 420.54

InChIKey FUCXPWLYQFERRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.3104

PSA 93.06

MR 115.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.37222

PM7_Total_Energy_ev -5206.99891

PM7_Electronic_Energy_ev -49248.91644

PM7_Dipole_Debye 7.0587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 420.17

PM7_COSMO_Volue_cubic_ang 543.54

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.1120394363119948

OPENEYE_Name [(1~{S},3~{S},7~{S},8~{S},8~{a}~{R})-3-hydroxy-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-2,7,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl] (2~{S})-2-methylbutanoate

SMILES C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)(C)O)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1C[C@](C)(O)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C

InChI 1/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3

InChI_3D 1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1

AuxInfo 1/0/N:19,20,17,18,23,2,1,22,21,8,7,3,9,24,10,4,13,15,12,14,5,11,6,16,28,25,26,29,27,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s4;s10s11;s7s8;s9s11;s8;s3s9;s10;s16;;;s12;s15s21;s19;s6s20s23;d5;d6;s5s15;s13;s16;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:3.6523,5.3131,0;3.6493,4.3126,0;2.7942,6.8221,0;2.7896,5.8221,0;-.8675,1.5027,0;-.2813,4.7138,0;-.8675,.4975,0;.8675,.4975,0;1.0544,6.8321,0;2.7754,3.8149,0;1.9164,5.3232,0;1.9046,4.3177,0;;1.0478,5.8244,0;.8675,1.5027,0;1.9277,7.3309,0;3.895,2.4699,0;.8102,8.6777,0;-2.205,7.0159,0;-1.6899,4.8399,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5638,6.2485,0;-.9226,5.4811,0;-1.735,2.0001,0;-.6253,3.7748,0;0,2.0104,0;1.1236,-1.3417,0;3.0612,8.6642,0;.7038,4.8854,0;4.0869,5.5605,0;4.0812,4.0607,0;3.2287,7.0695,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.5615,6.7482,0;.8859,7.3028,0;2.4533,3.4325,0;2.3473,5.0697,0;1.4129,4.4084,0;-.321,-.3833,0;.5557,5.9134,0;1.3597,1.4149,0;3.5107,2.15,0;4.2793,2.7898,0;4.2149,2.0856,0;.4254,8.3584,0;1.195,8.997,0;.4909,9.0625,0;-1.8213,7.3365,0;-2.5256,7.3995,0;-2.5887,6.6953,0;-1.3693,4.4562,0;-2.0105,5.2236,0;-2.0736,4.5193,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.1801,6.5691,0;-1.9475,5.9279,0;-.5389,5.8017,0;.9521,-1.8113,0;3.553,8.5742,0;

Duplicates ChEBI192160

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.sdf

Formula	C₂₄H₃₆O₆
MW	420.54
InChIKey	FUCXPWLYQFERRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.3104
PSA	93.06
MR	115.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.37222
PM7_Total_Energy_ev	-5206.99891
PM7_Electronic_Energy_ev	-49248.91644
PM7_Dipole_Debye	7.0587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	420.17
PM7_COSMO_Volue_cubic_ang	543.54
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.1120394363119948
OPENEYE_Name	[(1~{S},3~{S},7~{S},8~{S},8~{a}~{R})-3-hydroxy-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-2,7,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl] (2~{S})-2-methylbutanoate
SMILES	C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)(C)O)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@](C)(O)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
InChI	1/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3
InChI_3D	1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1
AuxInfo	1/0/N:19,20,17,18,23,2,1,22,21,8,7,3,9,24,10,4,13,15,12,14,5,11,6,16,28,25,26,29,27,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s4;s10s11;s7s8;s9s11;s8;s3s9;s10;s16;;;s12;s15s21;s19;s6s20s23;d5;d6;s5s15;s13;s16;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:3.6523,5.3131,0;3.6493,4.3126,0;2.7942,6.8221,0;2.7896,5.8221,0;-.8675,1.5027,0;-.2813,4.7138,0;-.8675,.4975,0;.8675,.4975,0;1.0544,6.8321,0;2.7754,3.8149,0;1.9164,5.3232,0;1.9046,4.3177,0;;1.0478,5.8244,0;.8675,1.5027,0;1.9277,7.3309,0;3.895,2.4699,0;.8102,8.6777,0;-2.205,7.0159,0;-1.6899,4.8399,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5638,6.2485,0;-.9226,5.4811,0;-1.735,2.0001,0;-.6253,3.7748,0;0,2.0104,0;1.1236,-1.3417,0;3.0612,8.6642,0;.7038,4.8854,0;4.0869,5.5605,0;4.0812,4.0607,0;3.2287,7.0695,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.5615,6.7482,0;.8859,7.3028,0;2.4533,3.4325,0;2.3473,5.0697,0;1.4129,4.4084,0;-.321,-.3833,0;.5557,5.9134,0;1.3597,1.4149,0;3.5107,2.15,0;4.2793,2.7898,0;4.2149,2.0856,0;.4254,8.3584,0;1.195,8.997,0;.4909,9.0625,0;-1.8213,7.3365,0;-2.5256,7.3995,0;-2.5887,6.6953,0;-1.3693,4.4562,0;-2.0105,5.2236,0;-2.0736,4.5193,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.1801,6.5691,0;-1.9475,5.9279,0;-.5389,5.8017,0;.9521,-1.8113,0;3.553,8.5742,0;
Duplicates	ChEBI192160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192160.sdf