CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185284_m3_s0 (99925)

Formula C₂₇H₄₄N₂O₂

MW 428.66

InChIKey DQMXSNBQHYSHQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.983

PSA 18.46

MR 131.312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.92951

PM7_Total_Energy_ev -4858.53621

PM7_Electronic_Energy_ev -45039.16909

PM7_Dipole_Debye 18.92707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.727

PM7_LUMO_Energy_ev -5.297

PM7_COSMO_Area_square_ang 515.13

PM7_COSMO_Volue_cubic_ang 598.83

PM7_Electron_Affinity_ev 5.297

PM7_Ionization_Energy_ev 12.727

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -9.012

PM7_Electronigativity_ev 9.012

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 10.930840376850606

OPENEYE_Name trimethyl-[2-[4-[(1~{S})-1-[[4-[2-(trimethylammonio)ethoxy]phenyl]methyl]butyl]phenoxy]ethyl]ammonium

SMILES c1cc(ccc1CC(c2ccc(cc2)OCC[N+](C)(C)C)CCC)OCC[N+](C)(C)C

Canonical_SMILES CCC[C@H](c1ccc(cc1)OCC[N+](C)(C)C)Cc1ccc(cc1)OCC[N+](C)(C)C

InChI 1/C27H44N2O2/c1-8-9-25(24-12-16-27(17-13-24)31-21-19-29(5,6)7)22-23-10-14-26(15-11-23)30-20-18-28(2,3)4/h10-17,25H,8-9,18-22H2,1-7H3/q+2

InChI_3D 1S/C27H44N2O2/c1-8-9-25(24-12-16-27(17-13-24)31-21-19-29(5,6)7)22-23-10-14-26(15-11-23)30-20-18-28(2,3)4/h10-17,25H,8-9,18-22H2,1-7H3/q+2/t25-/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,18,19,21,22,1,2,3,4,5,6,7,8,23,24,25,26,20,9,10,27,11,12,28,29,30,31/E:(2,3,4)(5,6,7)(10,11)(12,13)(14,15)(16,17)/CRV:28+1,29+1/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s9;s13;s21;;;s23;s24;s10s20s22;s14s15s16s23;s17s18s19s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-1.1325,0;-2.2475,-2.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-1.1325,0;-3.2527,-2.8675,0;;-1.75,-2,0;0,2.0104,0;-3.7604,-2,0;1,-4,0;3.4641,5.0104,0;3.0981,3.6444,0;2.0981,5.3764,0;-6.7604,1.4641,0;-7.1264,.0981,0;-5.3944,1.0981,0;0,-1,0;0,-4,0;0,-3,0;1.7321,4.0104,0;-5.7604,-.268,0;.866,3.5104,0;-5.2604,-1.134,0;0,-2,0;2.5981,4.5104,0;-6.2604,.5981,0;0,3.0104,0;-4.7604,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-.6999,0;-1.9969,-3.3002,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-.6988,0;-3.5014,-3.3012,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;2.6651,3.3944,0;3.5311,3.8944,0;3.3481,3.2114,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;-6.3274,1.7141,0;-7.0104,1.8971,0;-7.1934,1.2141,0;-7.3764,.5311,0;-6.8764,-.3349,0;-7.5594,-.1519,0;-5.1444,.6651,0;-5.6444,1.5311,0;-4.9614,1.3481,0;-.5,-1,0;.5,-1,0;-.5,-4,0;0,-4.5,0;-.5,-3,0;.5,-3,0;1.4821,4.4434,0;1.9821,3.5774,0;-5.3274,-.018,0;-6.1934,-.518,0;.616,3.9434,0;1.116,3.0774,0;-5.6934,-1.384,0;-4.8274,-.884,0;.5,-2,0;

Duplicates ChEBI185284_m3_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.sdf

Formula	C₂₇H₄₄N₂O₂
MW	428.66
InChIKey	DQMXSNBQHYSHQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.983
PSA	18.46
MR	131.312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.92951
PM7_Total_Energy_ev	-4858.53621
PM7_Electronic_Energy_ev	-45039.16909
PM7_Dipole_Debye	18.92707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.727
PM7_LUMO_Energy_ev	-5.297
PM7_COSMO_Area_square_ang	515.13
PM7_COSMO_Volue_cubic_ang	598.83
PM7_Electron_Affinity_ev	5.297
PM7_Ionization_Energy_ev	12.727
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-9.012
PM7_Electronigativity_ev	9.012
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	10.930840376850606
OPENEYE_Name	trimethyl-[2-[4-[(1~{S})-1-[[4-[2-(trimethylammonio)ethoxy]phenyl]methyl]butyl]phenoxy]ethyl]ammonium
SMILES	c1cc(ccc1CC(c2ccc(cc2)OCC[N+](C)(C)C)CCC)OCC[N+](C)(C)C
Canonical_SMILES	CCC[C@H](c1ccc(cc1)OCC[N+](C)(C)C)Cc1ccc(cc1)OCC[N+](C)(C)C
InChI	1/C27H44N2O2/c1-8-9-25(24-12-16-27(17-13-24)31-21-19-29(5,6)7)22-23-10-14-26(15-11-23)30-20-18-28(2,3)4/h10-17,25H,8-9,18-22H2,1-7H3/q+2
InChI_3D	1S/C27H44N2O2/c1-8-9-25(24-12-16-27(17-13-24)31-21-19-29(5,6)7)22-23-10-14-26(15-11-23)30-20-18-28(2,3)4/h10-17,25H,8-9,18-22H2,1-7H3/q+2/t25-/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,18,19,21,22,1,2,3,4,5,6,7,8,23,24,25,26,20,9,10,27,11,12,28,29,30,31/E:(2,3,4)(5,6,7)(10,11)(12,13)(14,15)(16,17)/CRV:28+1,29+1/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s9;s13;s21;;;s23;s24;s10s20s22;s14s15s16s23;s17s18s19s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-1.1325,0;-2.2475,-2.8675,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-1.1325,0;-3.2527,-2.8675,0;;-1.75,-2,0;0,2.0104,0;-3.7604,-2,0;1,-4,0;3.4641,5.0104,0;3.0981,3.6444,0;2.0981,5.3764,0;-6.7604,1.4641,0;-7.1264,.0981,0;-5.3944,1.0981,0;0,-1,0;0,-4,0;0,-3,0;1.7321,4.0104,0;-5.7604,-.268,0;.866,3.5104,0;-5.2604,-1.134,0;0,-2,0;2.5981,4.5104,0;-6.2604,.5981,0;0,3.0104,0;-4.7604,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-.6999,0;-1.9969,-3.3002,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-.6988,0;-3.5014,-3.3012,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;2.6651,3.3944,0;3.5311,3.8944,0;3.3481,3.2114,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;-6.3274,1.7141,0;-7.0104,1.8971,0;-7.1934,1.2141,0;-7.3764,.5311,0;-6.8764,-.3349,0;-7.5594,-.1519,0;-5.1444,.6651,0;-5.6444,1.5311,0;-4.9614,1.3481,0;-.5,-1,0;.5,-1,0;-.5,-4,0;0,-4.5,0;-.5,-3,0;.5,-3,0;1.4821,4.4434,0;1.9821,3.5774,0;-5.3274,-.018,0;-6.1934,-.518,0;.616,3.9434,0;1.116,3.0774,0;-5.6934,-1.384,0;-4.8274,-.884,0;.5,-2,0;
Duplicates	ChEBI185284_m3_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185284_m3_s0.sdf