CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00483_m1 (508)

Formula C₃₀H₆₀N₃O₃

MW 510.82

InChIKey OZLPUNFFCJDMJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 96

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 5.4525

PSA 27.69

MR 153.988

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 397.07509

PM7_Total_Energy_ev -5914.95029

PM7_Electronic_Energy_ev -65478.49094

PM7_Dipole_Debye 3.28417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.868

PM7_LUMO_Energy_ev -7.103

PM7_COSMO_Area_square_ang 591.55

PM7_COSMO_Volue_cubic_ang 721.39

PM7_Electron_Affinity_ev 7.103

PM7_Ionization_Energy_ev 15.868

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -11.4855

PM7_Electronigativity_ev 11.4855

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 15.050394780376497

OPENEYE_Name 2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium

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

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

InChI 1/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

InChI_3D 1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,26,27,28,29,30,4,5,6,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21)(22,23)(25,26)(28,29)(31,32)(34,35)/CRV:31+1,32+1,33+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;;s25;s26;s27;s16s17s18s25;s19s20s21s26;s22s23s24s27;s4s28;s5s29;s6s30;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.0577,-.5126,0;-3.3235,-1.2366,0;-5.3337,2.2216,0;6.0577,-.5126,0;3.3235,-1.2366,0;5.3337,2.2216,0;-4.3301,6.2604,0;-3.5981,3.5283,0;-1.5981,6.9925,0;-5.1932,-.0101,0;-3.8261,-.3721,0;-4.8312,1.357,0;5.1932,-.0101,0;3.8261,-.3721,0;4.8312,1.357,0;-3.4641,5.7604,0;-3.0981,4.3944,0;-2.0981,6.1264,0;-3.4641,.995,0;3.4641,.995,0;-1.7321,4.7604,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.866,4.2604,0;-4.3286,.4925,0;4.3286,.4925,0;-2.5981,5.2604,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.309,-.0803,0;-5.8065,-.9449,0;-6.49,-.7639,0;-3.7558,-1.4879,0;-2.8913,-.9853,0;-3.0723,-1.6689,0;-5.766,1.9703,0;-4.9015,2.4729,0;-5.585,2.6539,0;6.309,-.0803,0;5.8065,-.9449,0;6.49,-.7639,0;3.7558,-1.4879,0;2.8913,-.9853,0;3.0723,-1.6689,0;5.766,1.9703,0;4.9015,2.4729,0;5.585,2.6539,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-4.7631,6.5104,0;-4.0311,3.7783,0;-3.1651,3.2783,0;-3.8481,3.0953,0;-1.1651,6.7425,0;-1.3481,7.4255,0;-2.0311,7.2425,0;-4.9419,-.4423,0;-5.4445,.4222,0;-3.3938,-.1208,0;-4.2584,-.6233,0;-5.2635,1.1058,0;-4.3989,1.6083,0;4.9419,-.4423,0;5.4445,.4222,0;3.3938,-.1208,0;4.2584,-.6233,0;4.3989,1.6083,0;5.2635,1.1058,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-1.6651,5.8764,0;-2.5311,6.3764,0;-3.2128,.5628,0;-3.7154,1.4273,0;3.2128,.5628,0;3.7154,1.4273,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.3483,1.0653,0;2.8508,1.9299,0;-1.116,3.8274,0;-.616,4.6934,0;

Duplicates DB00483_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.sdf

Formula	C₃₀H₆₀N₃O₃
MW	510.82
InChIKey	OZLPUNFFCJDMJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	96
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	5.4525
PSA	27.69
MR	153.988
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	397.07509
PM7_Total_Energy_ev	-5914.95029
PM7_Electronic_Energy_ev	-65478.49094
PM7_Dipole_Debye	3.28417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.868
PM7_LUMO_Energy_ev	-7.103
PM7_COSMO_Area_square_ang	591.55
PM7_COSMO_Volue_cubic_ang	721.39
PM7_Electron_Affinity_ev	7.103
PM7_Ionization_Energy_ev	15.868
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-11.4855
PM7_Electronigativity_ev	11.4855
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	15.050394780376497
OPENEYE_Name	2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethyl-ammonium
SMILES	c1cc(c(c(c1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
Canonical_SMILES	CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC
InChI	1/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
InChI_3D	1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,26,27,28,29,30,4,5,6,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21)(22,23)(25,26)(28,29)(31,32)(34,35)/CRV:31+1,32+1,33+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;;s25;s26;s27;s16s17s18s25;s19s20s21s26;s22s23s24s27;s4s28;s5s29;s6s30;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.0577,-.5126,0;-3.3235,-1.2366,0;-5.3337,2.2216,0;6.0577,-.5126,0;3.3235,-1.2366,0;5.3337,2.2216,0;-4.3301,6.2604,0;-3.5981,3.5283,0;-1.5981,6.9925,0;-5.1932,-.0101,0;-3.8261,-.3721,0;-4.8312,1.357,0;5.1932,-.0101,0;3.8261,-.3721,0;4.8312,1.357,0;-3.4641,5.7604,0;-3.0981,4.3944,0;-2.0981,6.1264,0;-3.4641,.995,0;3.4641,.995,0;-1.7321,4.7604,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.866,4.2604,0;-4.3286,.4925,0;4.3286,.4925,0;-2.5981,5.2604,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.309,-.0803,0;-5.8065,-.9449,0;-6.49,-.7639,0;-3.7558,-1.4879,0;-2.8913,-.9853,0;-3.0723,-1.6689,0;-5.766,1.9703,0;-4.9015,2.4729,0;-5.585,2.6539,0;6.309,-.0803,0;5.8065,-.9449,0;6.49,-.7639,0;3.7558,-1.4879,0;2.8913,-.9853,0;3.0723,-1.6689,0;5.766,1.9703,0;4.9015,2.4729,0;5.585,2.6539,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-4.7631,6.5104,0;-4.0311,3.7783,0;-3.1651,3.2783,0;-3.8481,3.0953,0;-1.1651,6.7425,0;-1.3481,7.4255,0;-2.0311,7.2425,0;-4.9419,-.4423,0;-5.4445,.4222,0;-3.3938,-.1208,0;-4.2584,-.6233,0;-5.2635,1.1058,0;-4.3989,1.6083,0;4.9419,-.4423,0;5.4445,.4222,0;3.3938,-.1208,0;4.2584,-.6233,0;4.3989,1.6083,0;5.2635,1.1058,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-1.6651,5.8764,0;-2.5311,6.3764,0;-3.2128,.5628,0;-3.7154,1.4273,0;3.2128,.5628,0;3.7154,1.4273,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.3483,1.0653,0;2.8508,1.9299,0;-1.116,3.8274,0;-.616,4.6934,0;
Duplicates	DB00483_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00483_m1.sdf