CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34782_s0 (11245)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey CREDXYMKNYHUGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.1862

PSA 60.69

MR 128.371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.45304

PM7_Total_Energy_ev -4946.96391

PM7_Electronic_Energy_ev -52543.9274

PM7_Dipole_Debye 3.15584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev 1.228

PM7_COSMO_Area_square_ang 441.03

PM7_COSMO_Volue_cubic_ang 588.74

PM7_Electron_Affinity_ev -1.228

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 10.735

PM7_Global_Hardness_ev 5.3675

PM7_Global_Softness_ev 0.18630647414997673

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.341875

PM7_Electrophilicity_ev 1.5962235910572893

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},9~{R},10~{S},11~{S},12~{S},13~{R},15~{S})-5-methyl-6-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]pentacyclo[11.4.1.0^{1,13}.0^{2,10}.0^{5,9}]octadecane-11,12,15-triol

SMILES C(=CC(C)C(C)C)C(C1CCC2C1(CCC3C2C(C(C45C3(C4)CCC(C5)O)O)O)C)C

Canonical_SMILES O[C@H]1CC[C@]23[C@](C1)(C2)[C@H](O)[C@H]([C@@H]1[C@@H]3CC[C@]2([C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O

InChI 1/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3

InChI_3D 1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17-,18+,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,21,2,1,5,3,6,4,8,7,9,10,28,27,26,15,14,12,11,13,16,17,20,18,19,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s6;s4;;;s4;s3;s11s12;s5;s6s9;s13;s16;s7s10s11;s9s10s17s18;s8s12s14;s20;;;;;s1s14s22;s2s23;s24s25s27;s15;s16;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:;-.5,-.866,0;1.0155,3.3591,0;3.6987,2.05,0;.4278,2.55,0;6.2967,3.55,0;5.4307,3.05,0;2.8326,1.55,0;5.4307,5.05,0;5.4307,4.05,0;3.6987,3.05,0;1.9666,3.05,0;2.8326,3.55,0;1.0155,1.741,0;6.2967,4.55,0;2.8326,4.55,0;3.6987,5.05,0;4.5647,3.55,0;4.5647,4.55,0;1.9666,2.05,0;1.7837,.3096,0;-1.366,.366,0;.866,-1.2321,0;-.366,-3.0981,0;-1.7321,-2.7321,0;-.5,.866,0;0,-1.7321,0;-.866,-2.2321,0;8.0201,4.2462,0;2.2341,6.1945,0;4.8235,6.3906,0;.5,0,0;-1,-.866,0;1.2189,3.8158,0;.5825,3.6091,0;3.8697,1.5802,0;4.1911,2.1369,0;.0562,2.8846,0;.0562,2.2155,0;6.4677,3.0802,0;6.7891,3.6369,0;5.1093,2.667,0;5.7521,2.667,0;2.5112,1.167,0;3.154,1.167,0;5.7521,5.4331,0;5.1093,5.4331,0;5.7521,3.667,0;5.7521,4.4331,0;3.2656,2.8,0;2.3996,2.8,0;3.2656,3.8,0;1.2189,1.2843,0;6.4677,5.0199,0;2.3402,4.4632,0;3.3773,5.4331,0;2.2809,.2574,0;1.2864,.3619,0;1.7314,-.1876,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-.799,-3.3481,0;.067,-2.8481,0;-.116,-3.5311,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-.75,1.299,0;.25,-2.1651,0;-1.116,-1.799,0;8.3415,4.6292,0;1.7417,6.2813,0;4.6525,6.8605,0;

Duplicates ChEBI34782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	CREDXYMKNYHUGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.1862
PSA	60.69
MR	128.371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.45304
PM7_Total_Energy_ev	-4946.96391
PM7_Electronic_Energy_ev	-52543.9274
PM7_Dipole_Debye	3.15584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	1.228
PM7_COSMO_Area_square_ang	441.03
PM7_COSMO_Volue_cubic_ang	588.74
PM7_Electron_Affinity_ev	-1.228
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	10.735
PM7_Global_Hardness_ev	5.3675
PM7_Global_Softness_ev	0.18630647414997673
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.341875
PM7_Electrophilicity_ev	1.5962235910572893
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},9~{R},10~{S},11~{S},12~{S},13~{R},15~{S})-5-methyl-6-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]pentacyclo[11.4.1.0^{1,13}.0^{2,10}.0^{5,9}]octadecane-11,12,15-triol
SMILES	C(=CC(C)C(C)C)C(C1CCC2C1(CCC3C2C(C(C45C3(C4)CCC(C5)O)O)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]23[C@](C1)(C2)[C@H](O)[C@H]([C@@H]1[C@@H]3CC[C@]2([C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O
InChI	1/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3
InChI_3D	1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17-,18+,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,21,2,1,5,3,6,4,8,7,9,10,28,27,26,15,14,12,11,13,16,17,20,18,19,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s6;s4;;;s4;s3;s11s12;s5;s6s9;s13;s16;s7s10s11;s9s10s17s18;s8s12s14;s20;;;;;s1s14s22;s2s23;s24s25s27;s15;s16;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:;-.5,-.866,0;1.0155,3.3591,0;3.6987,2.05,0;.4278,2.55,0;6.2967,3.55,0;5.4307,3.05,0;2.8326,1.55,0;5.4307,5.05,0;5.4307,4.05,0;3.6987,3.05,0;1.9666,3.05,0;2.8326,3.55,0;1.0155,1.741,0;6.2967,4.55,0;2.8326,4.55,0;3.6987,5.05,0;4.5647,3.55,0;4.5647,4.55,0;1.9666,2.05,0;1.7837,.3096,0;-1.366,.366,0;.866,-1.2321,0;-.366,-3.0981,0;-1.7321,-2.7321,0;-.5,.866,0;0,-1.7321,0;-.866,-2.2321,0;8.0201,4.2462,0;2.2341,6.1945,0;4.8235,6.3906,0;.5,0,0;-1,-.866,0;1.2189,3.8158,0;.5825,3.6091,0;3.8697,1.5802,0;4.1911,2.1369,0;.0562,2.8846,0;.0562,2.2155,0;6.4677,3.0802,0;6.7891,3.6369,0;5.1093,2.667,0;5.7521,2.667,0;2.5112,1.167,0;3.154,1.167,0;5.7521,5.4331,0;5.1093,5.4331,0;5.7521,3.667,0;5.7521,4.4331,0;3.2656,2.8,0;2.3996,2.8,0;3.2656,3.8,0;1.2189,1.2843,0;6.4677,5.0199,0;2.3402,4.4632,0;3.3773,5.4331,0;2.2809,.2574,0;1.2864,.3619,0;1.7314,-.1876,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-.799,-3.3481,0;.067,-2.8481,0;-.116,-3.5311,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-.75,1.299,0;.25,-2.1651,0;-1.116,-1.799,0;8.3415,4.6292,0;1.7417,6.2813,0;4.6525,6.8605,0;
Duplicates	ChEBI34782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34782_s0.sdf