CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI503442_p7 (108761)

Formula C₂₄H₄₈N₃O₃

MW 426.66

InChIKey ICLWTJIMXVISSR-RIVRPNPVNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP -0.4029

PSA 41.01

MR 130.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 421.59886

PM7_Total_Energy_ev -5015.55459

PM7_Electronic_Energy_ev -48564.59492

PM7_Dipole_Debye 4.56984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.448

PM7_LUMO_Energy_ev -7.57

PM7_COSMO_Area_square_ang 517.86

PM7_COSMO_Volue_cubic_ang 598.04

PM7_Electron_Affinity_ev 7.57

PM7_Ionization_Energy_ev 16.448

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -12.009

PM7_Electronigativity_ev 12.009

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 16.244208267627844

OPENEYE_Name 2-[2,3-bis[2-(diethylammonio)ethoxy]phenoxy]ethyl-diethyl-ammonium

SMILES c1cc(c(c(c1)OCC[NH+](CC)CC)OCC[NH+](CC)CC)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1c(OCC[NH+](CC)CC)cccc1OCC[NH+](CC)CC)CC

InChI 1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3/p+3/fC24H48N3O3/h25-27H/q+3

InChI_3D 1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3/p+3

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,20,21,22,23,24,4,5,6,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(28,29)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s9;s10;s11;s12;;;;s19;s20;s21;s13s14s19;s15s16s20;s17s18s21;s4s22;s5s23;s6s24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.3337,2.2216,0;-6.0577,-.5126,0;6.0577,-.5126,0;3.3235,-1.2366,0;-1.5981,6.2425,0;-4.3301,5.5104,0;-4.8312,1.357,0;-5.1932,-.0101,0;5.1932,-.0101,0;3.8261,-.3721,0;-2.0981,5.3764,0;-3.4641,5.0104,0;-3.4641,.995,0;3.4641,.995,0;-1.7321,4.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.866,3.5104,0;-4.3286,.4925,0;4.3286,.4925,0;-2.5981,4.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9015,2.4729,0;-5.766,1.9703,0;-5.585,2.6539,0;-5.8065,-.9449,0;-6.309,-.0803,0;-6.49,-.7639,0;6.309,-.0803,0;5.8065,-.9449,0;6.49,-.7639,0;2.8913,-.9853,0;3.7558,-1.4879,0;3.0723,-1.6689,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-1.3481,6.6755,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;-5.2635,1.1058,0;-4.3989,1.6083,0;-5.4445,.4222,0;-4.9419,-.4423,0;4.9419,-.4423,0;5.4445,.4222,0;3.3938,-.1208,0;4.2584,-.6233,0;-2.5311,5.6264,0;-1.6651,5.1264,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.2128,.5628,0;-3.7154,1.4273,0;3.2128,.5628,0;3.7154,1.4273,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.3483,1.0653,0;2.8508,1.9299,0;-.616,3.9434,0;-1.116,3.0774,0;-4.0774,.0602,0;4.5799,.9248,0;-2.8481,4.0774,0;

Duplicates ChEBI503442_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.sdf

Formula	C₂₄H₄₈N₃O₃
MW	426.66
InChIKey	ICLWTJIMXVISSR-RIVRPNPVNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	-0.4029
PSA	41.01
MR	130.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	421.59886
PM7_Total_Energy_ev	-5015.55459
PM7_Electronic_Energy_ev	-48564.59492
PM7_Dipole_Debye	4.56984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.448
PM7_LUMO_Energy_ev	-7.57
PM7_COSMO_Area_square_ang	517.86
PM7_COSMO_Volue_cubic_ang	598.04
PM7_Electron_Affinity_ev	7.57
PM7_Ionization_Energy_ev	16.448
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-12.009
PM7_Electronigativity_ev	12.009
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	16.244208267627844
OPENEYE_Name	2-[2,3-bis[2-(diethylammonio)ethoxy]phenoxy]ethyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)OCC[NH+](CC)CC)OCC[NH+](CC)CC)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1c(OCC[NH+](CC)CC)cccc1OCC[NH+](CC)CC)CC
InChI	1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3/p+3/fC24H48N3O3/h25-27H/q+3
InChI_3D	1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3/p+3
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,20,21,22,23,24,4,5,6,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(28,29)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s9;s10;s11;s12;;;;s19;s20;s21;s13s14s19;s15s16s20;s17s18s21;s4s22;s5s23;s6s24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.3337,2.2216,0;-6.0577,-.5126,0;6.0577,-.5126,0;3.3235,-1.2366,0;-1.5981,6.2425,0;-4.3301,5.5104,0;-4.8312,1.357,0;-5.1932,-.0101,0;5.1932,-.0101,0;3.8261,-.3721,0;-2.0981,5.3764,0;-3.4641,5.0104,0;-3.4641,.995,0;3.4641,.995,0;-1.7321,4.0104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.866,3.5104,0;-4.3286,.4925,0;4.3286,.4925,0;-2.5981,4.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9015,2.4729,0;-5.766,1.9703,0;-5.585,2.6539,0;-5.8065,-.9449,0;-6.309,-.0803,0;-6.49,-.7639,0;6.309,-.0803,0;5.8065,-.9449,0;6.49,-.7639,0;2.8913,-.9853,0;3.7558,-1.4879,0;3.0723,-1.6689,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-1.3481,6.6755,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;-5.2635,1.1058,0;-4.3989,1.6083,0;-5.4445,.4222,0;-4.9419,-.4423,0;4.9419,-.4423,0;5.4445,.4222,0;3.3938,-.1208,0;4.2584,-.6233,0;-2.5311,5.6264,0;-1.6651,5.1264,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.2128,.5628,0;-3.7154,1.4273,0;3.2128,.5628,0;3.7154,1.4273,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.3483,1.0653,0;2.8508,1.9299,0;-.616,3.9434,0;-1.116,3.0774,0;-4.0774,.0602,0;4.5799,.9248,0;-2.8481,4.0774,0;
Duplicates	ChEBI503442_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p7.sdf