CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182797_s0 (97762)

Formula C₂₃H₄₂O₁₂

MW 510.58

InChIKey NJYYDRBRLSOFNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.03

logP -1.1018

PSA 200.28

MR 123.501

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -576.11764

PM7_Total_Energy_ev -6937.50983

PM7_Electronic_Energy_ev -64979.11637

PM7_Dipole_Debye 3.24232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.611

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 521.79

PM7_COSMO_Volue_cubic_ang 630.89

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 10.611

PM7_Energy_Gap_ev 10.984

PM7_Global_Hardness_ev 5.492

PM7_Global_Softness_ev 0.1820830298616169

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.373

PM7_Electrophilicity_ev 2.3856665149308083

OPENEYE_Name [(1~{S})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexoxy]carbonyl-butoxy]carbonyl-propyl] (2~{S},3~{R})-2-hydroxy-3-methyl-pentanoate

SMILES C(=O)(C(C(C)CC)OC(=O)C(C(C)C)OC(=O)C(C(C)CC)O)OCC(C(C(C(CO)O)O)O)O

Canonical_SMILES CC[C@H]([C@@H](C(=O)OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)OC(=O)[C@H](C(C)C)OC(=O)[C@H]([C@@H](CC)C)O)C

InChI 1/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3

InChI_3D 1S/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3/t12-,13-,14+,15-,16+,17+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:5,4,6,7,9,8,11,10,12,13,17,19,18,20,21,15,22,23,16,14,2,1,3,27,29,30,28,31,32,25,24,26,33,35,34/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;;;s1;s2;s3;s6s7s16;s8s10s14;s9s11s15;s12;s13;s20;s21s22;d1;d2;d3;s12;s15;s20;s21;s22;s23;s1s13;s3s14;s2s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;s30;s31;s32;/rC:;2.7321,-.7321,0;1.2321,-.866,0;-2,-3.4641,0;4.7321,1.2679,0;2.2321,1.134,0;1.2321,2.134,0;-.134,-2.2321,0;5.7321,-.7321,0;-1.5,-2.5981,0;4.7321,.2679,0;-6.5,.866,0;-1.5,.866,0;-.5,-.866,0;3.7321,-.7321,0;1.2321,.134,0;1.2321,1.134,0;-1,-1.7321,0;4.7321,-.7321,0;-5.5,.866,0;-2.5,.866,0;-4.5,.866,0;-3.5,.866,0;1,0,0;2.2321,-1.5981,0;2.0981,-1.366,0;-7.5,.866,0;3.7321,-1.7321,0;-5.5,-.134,0;-2.5,1.866,0;-4.5,1.866,0;-3.5,-.134,0;-.5,.866,0;.366,-1.366,0;2.2321,.134,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;5.2321,1.2679,0;4.2321,1.2679,0;4.7321,1.7679,0;2.2321,.634,0;2.2321,1.634,0;2.7321,1.134,0;.7321,2.134,0;1.7321,2.134,0;1.2321,2.634,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;5.7321,-1.2321,0;5.7321,-.2321,0;6.2321,-.7321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.2321,.2679,0;4.2321,.2679,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;3.7321,-.2321,0;.7321,.134,0;.7321,1.134,0;-1.433,-1.4821,0;4.7321,-1.2321,0;-5.5,1.366,0;-2.5,.366,0;-4.5,.366,0;-3.5,1.366,0;-7.75,1.299,0;3.299,-1.9821,0;-5.933,-.384,0;-2.067,2.116,0;-4.933,2.116,0;-3.067,-.384,0;

Duplicates ChEBI182797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.sdf

Formula	C₂₃H₄₂O₁₂
MW	510.58
InChIKey	NJYYDRBRLSOFNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.03
logP	-1.1018
PSA	200.28
MR	123.501
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-576.11764
PM7_Total_Energy_ev	-6937.50983
PM7_Electronic_Energy_ev	-64979.11637
PM7_Dipole_Debye	3.24232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.611
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	521.79
PM7_COSMO_Volue_cubic_ang	630.89
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	10.611
PM7_Energy_Gap_ev	10.984
PM7_Global_Hardness_ev	5.492
PM7_Global_Softness_ev	0.1820830298616169
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.373
PM7_Electrophilicity_ev	2.3856665149308083
OPENEYE_Name	[(1~{S})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexoxy]carbonyl-butoxy]carbonyl-propyl] (2~{S},3~{R})-2-hydroxy-3-methyl-pentanoate
SMILES	C(=O)(C(C(C)CC)OC(=O)C(C(C)C)OC(=O)C(C(C)CC)O)OCC(C(C(C(CO)O)O)O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)OC(=O)[C@H](C(C)C)OC(=O)[C@H]([C@@H](CC)C)O)C
InChI	1/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3
InChI_3D	1S/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3/t12-,13-,14+,15-,16+,17+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:5,4,6,7,9,8,11,10,12,13,17,19,18,20,21,15,22,23,16,14,2,1,3,27,29,30,28,31,32,25,24,26,33,35,34/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;;;s1;s2;s3;s6s7s16;s8s10s14;s9s11s15;s12;s13;s20;s21s22;d1;d2;d3;s12;s15;s20;s21;s22;s23;s1s13;s3s14;s2s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;s30;s31;s32;/rC:;2.7321,-.7321,0;1.2321,-.866,0;-2,-3.4641,0;4.7321,1.2679,0;2.2321,1.134,0;1.2321,2.134,0;-.134,-2.2321,0;5.7321,-.7321,0;-1.5,-2.5981,0;4.7321,.2679,0;-6.5,.866,0;-1.5,.866,0;-.5,-.866,0;3.7321,-.7321,0;1.2321,.134,0;1.2321,1.134,0;-1,-1.7321,0;4.7321,-.7321,0;-5.5,.866,0;-2.5,.866,0;-4.5,.866,0;-3.5,.866,0;1,0,0;2.2321,-1.5981,0;2.0981,-1.366,0;-7.5,.866,0;3.7321,-1.7321,0;-5.5,-.134,0;-2.5,1.866,0;-4.5,1.866,0;-3.5,-.134,0;-.5,.866,0;.366,-1.366,0;2.2321,.134,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;5.2321,1.2679,0;4.2321,1.2679,0;4.7321,1.7679,0;2.2321,.634,0;2.2321,1.634,0;2.7321,1.134,0;.7321,2.134,0;1.7321,2.134,0;1.2321,2.634,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;5.7321,-1.2321,0;5.7321,-.2321,0;6.2321,-.7321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.2321,.2679,0;4.2321,.2679,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;3.7321,-.2321,0;.7321,.134,0;.7321,1.134,0;-1.433,-1.4821,0;4.7321,-1.2321,0;-5.5,1.366,0;-2.5,.366,0;-4.5,.366,0;-3.5,1.366,0;-7.75,1.299,0;3.299,-1.9821,0;-5.933,-.384,0;-2.067,2.116,0;-4.933,2.116,0;-3.067,-.384,0;
Duplicates	ChEBI182797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182797_s0.sdf