CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32025_m1 (9987)

Formula C₂₂H₄₈N₃O₆

MW 450.64

InChIKey YOANRIBNDKBHCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.61

logP -2.2374

PSA 121.38

MR 121.014

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 346.51522

PM7_Total_Energy_ev -5653.07675

PM7_Electronic_Energy_ev -53560.87576

PM7_Dipole_Debye 5.7225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.376

PM7_LUMO_Energy_ev -8.868

PM7_COSMO_Area_square_ang 502.68

PM7_COSMO_Volue_cubic_ang 617.59

PM7_Electron_Affinity_ev 8.868

PM7_Ionization_Energy_ev 17.376

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -13.122

PM7_Electronigativity_ev 13.122

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 20.238232722143863

OPENEYE_Name dimethyl-bis[(~{E})-4-[tris(2-hydroxyethyl)ammonio]but-2-enyl]ammonium

SMILES C(=CC[N+](CCO)(CCO)CCO)C[N+](C)(C)CC=CC[N+](CCO)(CCO)CCO

Canonical_SMILES OCC[N+](C/C=C/C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C)C)(CCO)CCO

InChI 1/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3

InChI_3D 1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18,19,20,21,22)(24,25)(26,27,28,29,30,31)/CRV:23+1,24+1,25+1/rA:79nCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;;;;;;;s11;s12;s13;s14;s15;s16;s5s6s7s8;s9s11s12s13;s10s14s15s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s22;s26;s27;s28;s29;s30;s31;/rC:;-2.7321,.7321,0;-.5,-.866,0;-3.5981,1.2321,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1.866,1.2321,0;0,-1.7321,0;-4.4641,.7321,0;1.366,-2.0981,0;1,-3.4641,0;-.366,-3.0981,0;-5.8301,1.0981,0;-4.8301,-.634,0;-6.1962,-.2679,0;2.2321,-1.5981,0;1.5,-4.3301,0;-1.2321,-3.5981,0;-6.3301,1.9641,0;-4.3301,-1.5,0;-7.0622,-.7679,0;-1,1.7321,0;.5,-2.5981,0;-5.3301,.2321,0;3.0981,-1.0981,0;2,-5.1962,0;-2.0981,-4.0981,0;-6.8301,2.8301,0;-3.8301,-2.366,0;-7.9282,-1.2679,0;.5,0,0;-2.7321,.2321,0;-1,-.866,0;-3.5981,1.7321,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.616,.799,0;-2.116,1.6651,0;.433,-1.4821,0;-.433,-1.9821,0;-4.7141,1.1651,0;-4.2141,.299,0;1.116,-1.6651,0;1.616,-2.5311,0;1.433,-3.2141,0;.567,-3.7141,0;-.116,-3.5311,0;-.616,-2.6651,0;-6.2631,.8481,0;-5.3971,1.3481,0;-4.3971,-.384,0;-5.2631,-.884,0;-5.9462,-.701,0;-6.4462,.1651,0;2.4821,-2.0311,0;1.9821,-1.1651,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.4821,-3.1651,0;-.9821,-4.0311,0;-5.8971,2.2141,0;-6.7631,1.7141,0;-4.7631,-1.75,0;-3.8971,-1.25,0;-7.3122,-.3349,0;-6.8122,-1.201,0;3.5311,-1.3481,0;1.75,-5.6292,0;-2.5311,-3.8481,0;-6.5801,3.2631,0;-4.0801,-2.799,0;-8.3612,-1.0179,0;

Duplicates ChEBI32025_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.sdf

Formula	C₂₂H₄₈N₃O₆
MW	450.64
InChIKey	YOANRIBNDKBHCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.61
logP	-2.2374
PSA	121.38
MR	121.014
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	346.51522
PM7_Total_Energy_ev	-5653.07675
PM7_Electronic_Energy_ev	-53560.87576
PM7_Dipole_Debye	5.7225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.376
PM7_LUMO_Energy_ev	-8.868
PM7_COSMO_Area_square_ang	502.68
PM7_COSMO_Volue_cubic_ang	617.59
PM7_Electron_Affinity_ev	8.868
PM7_Ionization_Energy_ev	17.376
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-13.122
PM7_Electronigativity_ev	13.122
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	20.238232722143863
OPENEYE_Name	dimethyl-bis[(~{E})-4-[tris(2-hydroxyethyl)ammonio]but-2-enyl]ammonium
SMILES	C(=CC[N+](CCO)(CCO)CCO)C[N+](C)(C)CC=CC[N+](CCO)(CCO)CCO
Canonical_SMILES	OCC[N+](C/C=C/C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C)C)(CCO)CCO
InChI	1/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3
InChI_3D	1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18,19,20,21,22)(24,25)(26,27,28,29,30,31)/CRV:23+1,24+1,25+1/rA:79nCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;;;;;;;s11;s12;s13;s14;s15;s16;s5s6s7s8;s9s11s12s13;s10s14s15s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s22;s26;s27;s28;s29;s30;s31;/rC:;-2.7321,.7321,0;-.5,-.866,0;-3.5981,1.2321,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1.866,1.2321,0;0,-1.7321,0;-4.4641,.7321,0;1.366,-2.0981,0;1,-3.4641,0;-.366,-3.0981,0;-5.8301,1.0981,0;-4.8301,-.634,0;-6.1962,-.2679,0;2.2321,-1.5981,0;1.5,-4.3301,0;-1.2321,-3.5981,0;-6.3301,1.9641,0;-4.3301,-1.5,0;-7.0622,-.7679,0;-1,1.7321,0;.5,-2.5981,0;-5.3301,.2321,0;3.0981,-1.0981,0;2,-5.1962,0;-2.0981,-4.0981,0;-6.8301,2.8301,0;-3.8301,-2.366,0;-7.9282,-1.2679,0;.5,0,0;-2.7321,.2321,0;-1,-.866,0;-3.5981,1.7321,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.616,.799,0;-2.116,1.6651,0;.433,-1.4821,0;-.433,-1.9821,0;-4.7141,1.1651,0;-4.2141,.299,0;1.116,-1.6651,0;1.616,-2.5311,0;1.433,-3.2141,0;.567,-3.7141,0;-.116,-3.5311,0;-.616,-2.6651,0;-6.2631,.8481,0;-5.3971,1.3481,0;-4.3971,-.384,0;-5.2631,-.884,0;-5.9462,-.701,0;-6.4462,.1651,0;2.4821,-2.0311,0;1.9821,-1.1651,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.4821,-3.1651,0;-.9821,-4.0311,0;-5.8971,2.2141,0;-6.7631,1.7141,0;-4.7631,-1.75,0;-3.8971,-1.25,0;-7.3122,-.3349,0;-6.8122,-1.201,0;3.5311,-1.3481,0;1.75,-5.6292,0;-2.5311,-3.8481,0;-6.5801,3.2631,0;-4.0801,-2.799,0;-8.3612,-1.0179,0;
Duplicates	ChEBI32025_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32025_m1.sdf