CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192002_s0 (105703)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey MEIJIKXWOMTKCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.6569

PSA 52.99

MR 128.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.98673

PM7_Total_Energy_ev -4919.21619

PM7_Electronic_Energy_ev -50384.02238

PM7_Dipole_Debye 1.7465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 444.47

PM7_COSMO_Volue_cubic_ang 575.48

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -3.956

PM7_Electronigativity_ev 3.956

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 1.5370198389314476

OPENEYE_Name (1~{R},2~{S},5~{R},7~{R},9~{S},10~{S},15~{R},16~{R})-2,16-dimethyl-15-[(~{E},1~{R},4~{S})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-ene-5,10-diol

SMILES C12=C3C(CCC1(C(CC2)C(C=CC(C)C(C)C)C)C)C4(CCC(CC45C(C3O)O5)O)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@]3(C1)O[C@H]3[C@H](C1=C3[C@@](CC[C@@H]21)(C)[C@H](CC3)[C@@H](/C=C/[C@H](C(C)C)C)C)O)C

InChI 1/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3

InChI_3D 1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18-,19-,20-,22-,24+,25+,26-,27+,28+/m1/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,6,5,8,7,9,10,11,28,27,26,16,14,1,12,2,13,15,17,18,19,31,30,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;;s7;s8;;s2s7;s2;s6;s13;s8s11;s1s9s14;s10s12;s11s15s18;s17;s18;;;;;s3s14s22;s4s23;s24s25s27;s15s19;s13;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;s31;/rC:;-.5,.866,0;2.6293,-1.4579,0;2.0415,-2.2669,0;-.309,-.9511,0;.5,-1.5388,0;1,1.7321,0;-.5,4.3301,0;1.5,.866,0;0,3.4641,0;-2,3.4641,0;0,1.7321,0;-1.5,.866,0;1.309,-.9511,0;-2,1.7321,0;-1.5,4.3301,0;1,0,0;-.5,2.5981,0;-1.5,2.5981,0;.5,.866,0;-1,3.4641,0;3.1361,-.1376,0;3.3618,-2.7737,0;1.9414,-4.5007,0;.6212,-3.9939,0;2.2226,-.5443,0;2.4482,-3.1804,0;1.5347,-3.5872,0;-2.5,2.5981,0;-1.3263,-.1188,0;-3.1445,4.9287,0;3.1266,-1.5101,0;1.5443,-2.2146,0;-.559,-1.3841,0;-.7658,-.7477,0;.8346,-1.9104,0;.1654,-1.9104,0;.9132,2.2245,0;1.4698,1.9031,0;-.5868,4.8225,0;-.0302,4.5011,0;1.883,1.1874,0;1.883,.5446,0;.383,3.7855,0;.383,3.1427,0;-2.383,3.1427,0;-2.383,3.7855,0;-.5,1.7321,0;-1.9698,.695,0;1.559,-1.3841,0;-2.433,1.4821,0;-1.4132,4.8225,0;.067,.616,0;.933,1.116,0;.25,1.299,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2.9327,.3192,0;3.3395,-.5944,0;3.5929,.0658,0;3.1584,-2.3169,0;3.5652,-3.2305,0;3.8186,-2.5703,0;2.3982,-4.2973,0;1.4847,-4.7041,0;2.1448,-4.9575,0;.8245,-4.4507,0;.4178,-3.5371,0;.1644,-4.1973,0;2.0192,-.0875,0;2.6516,-3.6372,0;1.3313,-3.1304,0;-1.7094,-.4402,0;-3.2313,5.4211,0;

Duplicates ChEBI192002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	MEIJIKXWOMTKCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.6569
PSA	52.99
MR	128.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.98673
PM7_Total_Energy_ev	-4919.21619
PM7_Electronic_Energy_ev	-50384.02238
PM7_Dipole_Debye	1.7465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	444.47
PM7_COSMO_Volue_cubic_ang	575.48
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-3.956
PM7_Electronigativity_ev	3.956
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	1.5370198389314476
OPENEYE_Name	(1~{R},2~{S},5~{R},7~{R},9~{S},10~{S},15~{R},16~{R})-2,16-dimethyl-15-[(~{E},1~{R},4~{S})-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-ene-5,10-diol
SMILES	C12=C3C(CCC1(C(CC2)C(C=CC(C)C(C)C)C)C)C4(CCC(CC45C(C3O)O5)O)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@]3(C1)O[C@H]3[C@H](C1=C3[C@@](CC[C@@H]21)(C)[C@H](CC3)[C@@H](/C=C/[C@H](C(C)C)C)C)O)C
InChI	1/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3
InChI_3D	1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18-,19-,20-,22-,24+,25+,26-,27+,28+/m1/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,6,5,8,7,9,10,11,28,27,26,16,14,1,12,2,13,15,17,18,19,31,30,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;;s7;s8;;s2s7;s2;s6;s13;s8s11;s1s9s14;s10s12;s11s15s18;s17;s18;;;;;s3s14s22;s4s23;s24s25s27;s15s19;s13;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;s31;/rC:;-.5,.866,0;2.6293,-1.4579,0;2.0415,-2.2669,0;-.309,-.9511,0;.5,-1.5388,0;1,1.7321,0;-.5,4.3301,0;1.5,.866,0;0,3.4641,0;-2,3.4641,0;0,1.7321,0;-1.5,.866,0;1.309,-.9511,0;-2,1.7321,0;-1.5,4.3301,0;1,0,0;-.5,2.5981,0;-1.5,2.5981,0;.5,.866,0;-1,3.4641,0;3.1361,-.1376,0;3.3618,-2.7737,0;1.9414,-4.5007,0;.6212,-3.9939,0;2.2226,-.5443,0;2.4482,-3.1804,0;1.5347,-3.5872,0;-2.5,2.5981,0;-1.3263,-.1188,0;-3.1445,4.9287,0;3.1266,-1.5101,0;1.5443,-2.2146,0;-.559,-1.3841,0;-.7658,-.7477,0;.8346,-1.9104,0;.1654,-1.9104,0;.9132,2.2245,0;1.4698,1.9031,0;-.5868,4.8225,0;-.0302,4.5011,0;1.883,1.1874,0;1.883,.5446,0;.383,3.7855,0;.383,3.1427,0;-2.383,3.1427,0;-2.383,3.7855,0;-.5,1.7321,0;-1.9698,.695,0;1.559,-1.3841,0;-2.433,1.4821,0;-1.4132,4.8225,0;.067,.616,0;.933,1.116,0;.25,1.299,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2.9327,.3192,0;3.3395,-.5944,0;3.5929,.0658,0;3.1584,-2.3169,0;3.5652,-3.2305,0;3.8186,-2.5703,0;2.3982,-4.2973,0;1.4847,-4.7041,0;2.1448,-4.9575,0;.8245,-4.4507,0;.4178,-3.5371,0;.1644,-4.1973,0;2.0192,-.0875,0;2.6516,-3.6372,0;1.3313,-3.1304,0;-1.7094,-.4402,0;-3.2313,5.4211,0;
Duplicates	ChEBI192002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192002_s0.sdf