CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188216 (102573)

Formula C₉H₁₉N₂O

MW 171.26

InChIKey RUACIFFMSHZUKZ-ZPIOHQIFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.7758

PSA 29.1

MR 50.2791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.53566

PM7_Total_Energy_ev -2023.0778

PM7_Electronic_Energy_ev -12526.437

PM7_Dipole_Debye 7.73987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.779

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 226.56

PM7_COSMO_Volue_cubic_ang 245.65

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 12.779

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -8.288

PM7_Electronigativity_ev 8.288

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 7.647622355822756

OPENEYE_Name trimethyl-[3-(prop-2-enoylamino)propyl]ammonium

SMILES C=CC(=O)NCCC[N+](C)(C)C

Canonical_SMILES C=CC(=O)NCCC[N+](C)(C)C

InChI 1/C9H18N2O/c1-5-9(12)10-7-6-8-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1/fC9H19N2O/h10H/q+1

InChI_3D 1S/C9H18N2O/c1-5-9(12)10-7-6-8-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1

AuxInfo 1/5/N:1,4,5,6,2,7,8,9,3,10,11,12/E:(2,3,4)/F:m/E:m/CRV:11+1,12-1/rA:31nCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s3s8;s4s5s6s9;d3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;1.5,.866,0;-4,1.7321,0;-3,.7321,0;-3,2.7321,0;-1,1.7321,0;0,1.7321,0;-2,1.7321,0;1,1.7321,0;-3,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-3.5,.7321,0;-2.5,.7321,0;-3,.2321,0;-3.5,2.7321,0;-2.5,2.7321,0;-3,3.2321,0;-1,1.2321,0;-1,2.2321,0;0,1.2321,0;0,2.2321,0;-2,1.2321,0;-2,2.2321,0;1.25,2.1651,0;

Duplicates ChEBI188216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.sdf

Formula	C₉H₁₉N₂O
MW	171.26
InChIKey	RUACIFFMSHZUKZ-ZPIOHQIFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.7758
PSA	29.1
MR	50.2791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.53566
PM7_Total_Energy_ev	-2023.0778
PM7_Electronic_Energy_ev	-12526.437
PM7_Dipole_Debye	7.73987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.779
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	226.56
PM7_COSMO_Volue_cubic_ang	245.65
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	12.779
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-8.288
PM7_Electronigativity_ev	8.288
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	7.647622355822756
OPENEYE_Name	trimethyl-[3-(prop-2-enoylamino)propyl]ammonium
SMILES	C=CC(=O)NCCC[N+](C)(C)C
Canonical_SMILES	C=CC(=O)NCCC[N+](C)(C)C
InChI	1/C9H18N2O/c1-5-9(12)10-7-6-8-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1/fC9H19N2O/h10H/q+1
InChI_3D	1S/C9H18N2O/c1-5-9(12)10-7-6-8-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1
AuxInfo	1/5/N:1,4,5,6,2,7,8,9,3,10,11,12/E:(2,3,4)/F:m/E:m/CRV:11+1,12-1/rA:31nCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s3s8;s4s5s6s9;d3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;1.5,.866,0;-4,1.7321,0;-3,.7321,0;-3,2.7321,0;-1,1.7321,0;0,1.7321,0;-2,1.7321,0;1,1.7321,0;-3,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-3.5,.7321,0;-2.5,.7321,0;-3,.2321,0;-3.5,2.7321,0;-2.5,2.7321,0;-3,3.2321,0;-1,1.2321,0;-1,2.2321,0;0,1.2321,0;0,2.2321,0;-2,1.2321,0;-2,2.2321,0;1.25,2.1651,0;
Duplicates	ChEBI188216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188216.sdf