CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195267_s0 (108419)

Formula C₂₁H₄₄O₈

MW 424.57

InChIKey OWRNLGZKEZSHGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.7901

PSA 95.84

MR 111.895

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.69845

PM7_Total_Energy_ev -5535.64303

PM7_Electronic_Energy_ev -54925.05434

PM7_Dipole_Debye 4.88381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 2.018

PM7_COSMO_Area_square_ang 412.65

PM7_COSMO_Volue_cubic_ang 585.43

PM7_Electron_Affinity_ev -2.018

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 11.287

PM7_Global_Hardness_ev 5.6435

PM7_Global_Softness_ev 0.17719500310091255

PM7_Chemical_Potential_ev -3.6255

PM7_Electronigativity_ev 3.6255

PM7_Back_Donation_Energy_ev -1.410875

PM7_Electrophilicity_ev 1.1645477319039603

OPENEYE_Name (2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-[(2~{S})-2-hydroxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol

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

Canonical_SMILES OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@@H](OC[C@@H](OC[C@@H](O)C)C)C)C)C)C)C

InChI 1/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3

InChI_3D 1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16+,17-,18+,19-,20+,21+/m0/s1

AuxInfo 1/0/N:2,1,5,3,7,4,6,8,9,10,12,11,14,13,16,15,19,17,21,18,20,22,23,25,24,28,26,29,27/rA:73cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1s8;s2s9;s3s10;s4s11;s5s12;s6s13;s7s14;s8;s16;s10s15;s9s19;s11s17;s13s18;s12s21;s14s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;-9,11,0;-4,1,0;-3,5,0;-10,7,0;-7,4,0;-6,8,0;0,2,0;-9,9,0;-2,1,0;-3,3,0;-8,7,0;-5,4,0;-6,6,0;0,1,0;-9,10,0;-3,1,0;-3,4,0;-9,7,0;-6,4,0;-6,7,0;0,3,0;-8,10,0;-1,1,0;-9,8,0;-3,2,0;-4,4,0;-7,7,0;-6,5,0;.5,0,0;0,-.5,0;-.5,0,0;-9.5,11,0;-8.5,11,0;-9,11.5,0;-4,.5,0;-4,1.5,0;-4.5,1,0;-2.5,5,0;-3.5,5,0;-3,5.5,0;-10,6.5,0;-10,7.5,0;-10.5,7,0;-7,3.5,0;-7,4.5,0;-7.5,4,0;-5.5,8,0;-6.5,8,0;-6,8.5,0;-.5,2,0;.5,2,0;-9.5,9,0;-8.5,9,0;-2,1.5,0;-2,.5,0;-2.5,3,0;-3.5,3,0;-8,6.5,0;-8,7.5,0;-5,3.5,0;-5,4.5,0;-5.5,6,0;-6.5,6,0;.5,1,0;-9.5,10,0;-3,.5,0;-2.5,4,0;-9,6.5,0;-6,3.5,0;-5.5,7,0;-.433,3.25,0;-7.75,10.433,0;

Duplicates ChEBI195267_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.sdf

Formula	C₂₁H₄₄O₈
MW	424.57
InChIKey	OWRNLGZKEZSHGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.7901
PSA	95.84
MR	111.895
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.69845
PM7_Total_Energy_ev	-5535.64303
PM7_Electronic_Energy_ev	-54925.05434
PM7_Dipole_Debye	4.88381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	2.018
PM7_COSMO_Area_square_ang	412.65
PM7_COSMO_Volue_cubic_ang	585.43
PM7_Electron_Affinity_ev	-2.018
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	11.287
PM7_Global_Hardness_ev	5.6435
PM7_Global_Softness_ev	0.17719500310091255
PM7_Chemical_Potential_ev	-3.6255
PM7_Electronigativity_ev	3.6255
PM7_Back_Donation_Energy_ev	-1.410875
PM7_Electrophilicity_ev	1.1645477319039603
OPENEYE_Name	(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-[(2~{S})-2-hydroxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
SMILES	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O
Canonical_SMILES	OC[C@H](OC[C@H](OC[C@H](OC[C@H](OC[C@@H](OC[C@@H](OC[C@@H](O)C)C)C)C)C)C)C
InChI	1/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3
InChI_3D	1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16+,17-,18+,19-,20+,21+/m0/s1
AuxInfo	1/0/N:2,1,5,3,7,4,6,8,9,10,12,11,14,13,16,15,19,17,21,18,20,22,23,25,24,28,26,29,27/rA:73cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1s8;s2s9;s3s10;s4s11;s5s12;s6s13;s7s14;s8;s16;s10s15;s9s19;s11s17;s13s18;s12s21;s14s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;-9,11,0;-4,1,0;-3,5,0;-10,7,0;-7,4,0;-6,8,0;0,2,0;-9,9,0;-2,1,0;-3,3,0;-8,7,0;-5,4,0;-6,6,0;0,1,0;-9,10,0;-3,1,0;-3,4,0;-9,7,0;-6,4,0;-6,7,0;0,3,0;-8,10,0;-1,1,0;-9,8,0;-3,2,0;-4,4,0;-7,7,0;-6,5,0;.5,0,0;0,-.5,0;-.5,0,0;-9.5,11,0;-8.5,11,0;-9,11.5,0;-4,.5,0;-4,1.5,0;-4.5,1,0;-2.5,5,0;-3.5,5,0;-3,5.5,0;-10,6.5,0;-10,7.5,0;-10.5,7,0;-7,3.5,0;-7,4.5,0;-7.5,4,0;-5.5,8,0;-6.5,8,0;-6,8.5,0;-.5,2,0;.5,2,0;-9.5,9,0;-8.5,9,0;-2,1.5,0;-2,.5,0;-2.5,3,0;-3.5,3,0;-8,6.5,0;-8,7.5,0;-5,3.5,0;-5,4.5,0;-5.5,6,0;-6.5,6,0;.5,1,0;-9.5,10,0;-3,.5,0;-2.5,4,0;-9,6.5,0;-6,3.5,0;-5.5,7,0;-.433,3.25,0;-7.75,10.433,0;
Duplicates	ChEBI195267_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195267_s0.sdf