CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43542_p7 (13248)

Formula C₃₀H₆₄NO₁₀

MW 598.84

InChIKey ICCXIDTYQFYPNV-BFFIBCIXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 9

ONatoms 11

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.81

logP 2.5206

PSA 119.94

MR 161.139

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.61888

PM7_Total_Energy_ev -7682.10994

PM7_Electronic_Energy_ev -96346.1875

PM7_Dipole_Debye 4.9509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.67

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 534.96

PM7_COSMO_Volue_cubic_ang 846.05

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 11.67

PM7_Energy_Gap_ev 10.366

PM7_Global_Hardness_ev 5.183

PM7_Global_Softness_ev 0.19293845263360987

PM7_Chemical_Potential_ev -6.487

PM7_Electronigativity_ev 6.487

PM7_Back_Donation_Energy_ev -1.29575

PM7_Electrophilicity_ev 4.059537815936716

OPENEYE_Name [(1~{S})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-[(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]-1-methyl-ethyl]ammonium

SMILES CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)[NH3+]

Canonical_SMILES COCCO[C@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@H](CO[C@H](CO[C@@H](CO[C@@H](COC[C@@H]([NH3+])C)C)C)C)C)C)C)C)C

InChI 1/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/p+1/fC30H64NO10/h31H/q+1

InChI_3D 1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/p+1/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1

AuxInfo 1/1/N:1,2,4,3,7,5,9,6,8,10,11,12,13,14,16,15,19,17,21,18,20,22,23,25,24,28,26,30,27,29,31,32,33,34,35,37,36,40,38,41,39/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;;;;;;;;;;s1s13;s2s14;s3s15;s4s16;s5s17;s6s18;s7s19;s8s20;s9s21;s22;s10s11;s13s14;s12s25;s15s23;s17s24;s16s28;s18s26;s20s27;s19s30;s21s29;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;0,6,0;4,5,0;5,14,0;3,9,0;7,8,0;9,15,0;6,12,0;10,11,0;6,19,0;6,17,0;6,16,0;0,2,0;0,4,0;2,5,0;7,14,0;3,7,0;5,8,0;9,13,0;6,10,0;8,11,0;0,1,0;0,5,0;3,5,0;6,14,0;3,8,0;6,8,0;9,14,0;6,11,0;9,11,0;1,1,0;6,18,0;0,3,0;6,15,0;1,5,0;3,6,0;8,14,0;4,8,0;6,9,0;9,12,0;7,11,0;.5,0,0;0,-.5,0;-.5,0,0;.5,6,0;-.5,6,0;0,6.5,0;4,4.5,0;4,5.5,0;4.5,5,0;5,13.5,0;5,14.5,0;4.5,14,0;3.5,9,0;2.5,9,0;3,9.5,0;7,7.5,0;7,8.5,0;7.5,8,0;9.5,15,0;8.5,15,0;9,15.5,0;5.5,12,0;6.5,12,0;6,12.5,0;10,10.5,0;10,11.5,0;10.5,11,0;5.5,19,0;6.5,19,0;6,19.5,0;5.5,17,0;6.5,17,0;6.5,16,0;5.5,16,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;2,4.5,0;2,5.5,0;7,13.5,0;7,14.5,0;2.5,7,0;3.5,7,0;5,7.5,0;5,8.5,0;8.5,13,0;9.5,13,0;5.5,10,0;6.5,10,0;8,10.5,0;8,11.5,0;-.5,1,0;-.5,5,0;3,4.5,0;6,13.5,0;2.5,8,0;6,7.5,0;9.5,14,0;5.5,11,0;9,10.5,0;1,1.5,0;1,.5,0;1.5,1,0;

Duplicates ChEBI43542_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.sdf

Formula	C₃₀H₆₄NO₁₀
MW	598.84
InChIKey	ICCXIDTYQFYPNV-BFFIBCIXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	9
ONatoms	11
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.81
logP	2.5206
PSA	119.94
MR	161.139
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.61888
PM7_Total_Energy_ev	-7682.10994
PM7_Electronic_Energy_ev	-96346.1875
PM7_Dipole_Debye	4.9509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.67
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	534.96
PM7_COSMO_Volue_cubic_ang	846.05
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	11.67
PM7_Energy_Gap_ev	10.366
PM7_Global_Hardness_ev	5.183
PM7_Global_Softness_ev	0.19293845263360987
PM7_Chemical_Potential_ev	-6.487
PM7_Electronigativity_ev	6.487
PM7_Back_Donation_Energy_ev	-1.29575
PM7_Electrophilicity_ev	4.059537815936716
OPENEYE_Name	[(1~{S})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-[(2~{S})-2-[(2~{R})-2-[(2~{R})-2-[(2~{R})-2-[(2~{S})-2-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]-1-methyl-ethyl]ammonium
SMILES	CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)[NH3+]
Canonical_SMILES	COCCO[C@H](CO[C@@H](CO[C@@H](CO[C@@H](CO[C@H](CO[C@H](CO[C@@H](CO[C@@H](COC[C@@H]([NH3+])C)C)C)C)C)C)C)C)C
InChI	1/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/p+1/fC30H64NO10/h31H/q+1
InChI_3D	1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/p+1/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1
AuxInfo	1/1/N:1,2,4,3,7,5,9,6,8,10,11,12,13,14,16,15,19,17,21,18,20,22,23,25,24,28,26,30,27,29,31,32,33,34,35,37,36,40,38,41,39/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;;;;;;;;;;s1s13;s2s14;s3s15;s4s16;s5s17;s6s18;s7s19;s8s20;s9s21;s22;s10s11;s13s14;s12s25;s15s23;s17s24;s16s28;s18s26;s20s27;s19s30;s21s29;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;0,6,0;4,5,0;5,14,0;3,9,0;7,8,0;9,15,0;6,12,0;10,11,0;6,19,0;6,17,0;6,16,0;0,2,0;0,4,0;2,5,0;7,14,0;3,7,0;5,8,0;9,13,0;6,10,0;8,11,0;0,1,0;0,5,0;3,5,0;6,14,0;3,8,0;6,8,0;9,14,0;6,11,0;9,11,0;1,1,0;6,18,0;0,3,0;6,15,0;1,5,0;3,6,0;8,14,0;4,8,0;6,9,0;9,12,0;7,11,0;.5,0,0;0,-.5,0;-.5,0,0;.5,6,0;-.5,6,0;0,6.5,0;4,4.5,0;4,5.5,0;4.5,5,0;5,13.5,0;5,14.5,0;4.5,14,0;3.5,9,0;2.5,9,0;3,9.5,0;7,7.5,0;7,8.5,0;7.5,8,0;9.5,15,0;8.5,15,0;9,15.5,0;5.5,12,0;6.5,12,0;6,12.5,0;10,10.5,0;10,11.5,0;10.5,11,0;5.5,19,0;6.5,19,0;6,19.5,0;5.5,17,0;6.5,17,0;6.5,16,0;5.5,16,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;2,4.5,0;2,5.5,0;7,13.5,0;7,14.5,0;2.5,7,0;3.5,7,0;5,7.5,0;5,8.5,0;8.5,13,0;9.5,13,0;5.5,10,0;6.5,10,0;8,10.5,0;8,11.5,0;-.5,1,0;-.5,5,0;3,4.5,0;6,13.5,0;2.5,8,0;6,7.5,0;9.5,14,0;5.5,11,0;9,10.5,0;1,1.5,0;1,.5,0;1.5,1,0;
Duplicates	ChEBI43542_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43542_p7.sdf