CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189271_p7 (103521)

Formula C₉H₁₉N₂O

MW 171.26

InChIKey GDFCSMCGLZFNFY-CMUZEINLNA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP -0.3958

PSA 33.54

MR 52.0584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.53125

PM7_Total_Energy_ev -2023.34126

PM7_Electronic_Energy_ev -12405.44086

PM7_Dipole_Debye 9.74326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.756

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 229

PM7_COSMO_Volue_cubic_ang 244.38

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 12.756

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -8.24

PM7_Electronigativity_ev 8.24

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 7.517449069973428

OPENEYE_Name dimethyl-[3-(2-methylprop-2-enoylamino)propyl]ammonium

SMILES C=C(C(=O)NCCC[NH+](C)C)C

Canonical_SMILES C[NH+](CCCNC(=O)C(=C)C)C

InChI 1/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/p+1/fC9H19N2O/h10-11H/q+1

InChI_3D 1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/p+1

AuxInfo 1/1/N:1,4,5,6,7,8,9,2,3,10,11,12/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s7;s7;s3s8;s5s6s9;d3;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;6.0981,1.0981,0;6.4641,-.2679,0;3.866,1.2321,0;3,1.7321,0;4.7321,.7321,0;2.5,.866,0;5.5981,.2321,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.6651,1.3481,0;6.5311,.8481,0;6.3481,1.5311,0;6.7141,.1651,0;6.2141,-.701,0;6.8971,-.5179,0;3.616,.799,0;4.116,1.6651,0;2.567,1.9821,0;3.25,2.1651,0;4.4821,.299,0;4.9821,1.1651,0;2.75,.433,0;5.3481,-.201,0;

Duplicates ChEBI189271_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.sdf

Formula	C₉H₁₉N₂O
MW	171.26
InChIKey	GDFCSMCGLZFNFY-CMUZEINLNA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	-0.3958
PSA	33.54
MR	52.0584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.53125
PM7_Total_Energy_ev	-2023.34126
PM7_Electronic_Energy_ev	-12405.44086
PM7_Dipole_Debye	9.74326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.756
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	229
PM7_COSMO_Volue_cubic_ang	244.38
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	12.756
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-8.24
PM7_Electronigativity_ev	8.24
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	7.517449069973428
OPENEYE_Name	dimethyl-[3-(2-methylprop-2-enoylamino)propyl]ammonium
SMILES	C=C(C(=O)NCCC[NH+](C)C)C
Canonical_SMILES	C[NH+](CCCNC(=O)C(=C)C)C
InChI	1/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/p+1/fC9H19N2O/h10-11H/q+1
InChI_3D	1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/p+1
AuxInfo	1/1/N:1,4,5,6,7,8,9,2,3,10,11,12/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s7;s7;s3s8;s5s6s9;d3;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;6.0981,1.0981,0;6.4641,-.2679,0;3.866,1.2321,0;3,1.7321,0;4.7321,.7321,0;2.5,.866,0;5.5981,.2321,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.6651,1.3481,0;6.5311,.8481,0;6.3481,1.5311,0;6.7141,.1651,0;6.2141,-.701,0;6.8971,-.5179,0;3.616,.799,0;4.116,1.6651,0;2.567,1.9821,0;3.25,2.1651,0;4.4821,.299,0;4.9821,1.1651,0;2.75,.433,0;5.3481,-.201,0;
Duplicates	ChEBI189271_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p7.sdf