CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180200_m3 (96100)

Formula C₁₂H₃₀N₂O

MW 218.38

InChIKey SFJOCFDJPHSDNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.1956

PSA 9.23

MR 65.6318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.41838

PM7_Total_Energy_ev -2530.08858

PM7_Electronic_Energy_ev -18745.66292

PM7_Dipole_Debye 4.39254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.668

PM7_LUMO_Energy_ev -7.731

PM7_COSMO_Area_square_ang 296.67

PM7_COSMO_Volue_cubic_ang 334.42

PM7_Electron_Affinity_ev 7.731

PM7_Ionization_Energy_ev 15.668

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -11.6995

PM7_Electronigativity_ev 11.6995

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 17.24559660451052

OPENEYE_Name 2-[dimethyl(propyl)ammonio]ethyl-(2-methoxyethyl)-dimethyl-ammonium

SMILES CCC[N+](C)(C)CC[N+](C)(C)CCOC

Canonical_SMILES CCC[N+](CC[N+](CCOC)(C)C)(C)C

InChI 1/C12H30N2O/c1-7-8-13(2,3)9-10-14(4,5)11-12-15-6/h7-12H2,1-6H3/q+2

InChI_3D 1S/C12H30N2O/c1-7-8-13(2,3)9-10-14(4,5)11-12-15-6/h7-12H2,1-6H3/q+2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)/CRV:13+1,14+1/rA:45nCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s9;;s11;s2s3s8s9;s4s5s10s11;s6s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;3,-1,0;4,0,0;2,3,0;3,4,0;7,3,0;1,0,0;2,0,0;3,1,0;3,2,0;4,3,0;5,3,0;3,0,0;3,3,0;6,3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;4,-.5,0;4,.5,0;4.5,0,0;2,2.5,0;2,3.5,0;1.5,3,0;2.5,4,0;3.5,4,0;3,4.5,0;7,3.5,0;7,2.5,0;7.5,3,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;2.5,1,0;3.5,1,0;3.5,2,0;2.5,2,0;4,2.5,0;4,3.5,0;5,3.5,0;5,2.5,0;

Duplicates ChEBI180200_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.sdf

Formula	C₁₂H₃₀N₂O
MW	218.38
InChIKey	SFJOCFDJPHSDNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.1956
PSA	9.23
MR	65.6318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.41838
PM7_Total_Energy_ev	-2530.08858
PM7_Electronic_Energy_ev	-18745.66292
PM7_Dipole_Debye	4.39254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.668
PM7_LUMO_Energy_ev	-7.731
PM7_COSMO_Area_square_ang	296.67
PM7_COSMO_Volue_cubic_ang	334.42
PM7_Electron_Affinity_ev	7.731
PM7_Ionization_Energy_ev	15.668
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-11.6995
PM7_Electronigativity_ev	11.6995
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	17.24559660451052
OPENEYE_Name	2-[dimethyl(propyl)ammonio]ethyl-(2-methoxyethyl)-dimethyl-ammonium
SMILES	CCC[N+](C)(C)CC[N+](C)(C)CCOC
Canonical_SMILES	CCC[N+](CC[N+](CCOC)(C)C)(C)C
InChI	1/C12H30N2O/c1-7-8-13(2,3)9-10-14(4,5)11-12-15-6/h7-12H2,1-6H3/q+2
InChI_3D	1S/C12H30N2O/c1-7-8-13(2,3)9-10-14(4,5)11-12-15-6/h7-12H2,1-6H3/q+2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)/CRV:13+1,14+1/rA:45nCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;;s9;;s11;s2s3s8s9;s4s5s10s11;s6s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;3,-1,0;4,0,0;2,3,0;3,4,0;7,3,0;1,0,0;2,0,0;3,1,0;3,2,0;4,3,0;5,3,0;3,0,0;3,3,0;6,3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;4,-.5,0;4,.5,0;4.5,0,0;2,2.5,0;2,3.5,0;1.5,3,0;2.5,4,0;3.5,4,0;3,4.5,0;7,3.5,0;7,2.5,0;7.5,3,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;2.5,1,0;3.5,1,0;3.5,2,0;2.5,2,0;4,2.5,0;4,3.5,0;5,3.5,0;5,2.5,0;
Duplicates	ChEBI180200_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180200_m3.sdf