CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38322 (12301)

Formula C₁₁H₁₉N₂O

MW 195.28

InChIKey CANZROMYQDHYHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 0.2563

PSA 20.31

MR 60.4244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.93868

PM7_Total_Energy_ev -2267.84786

PM7_Electronic_Energy_ev -14705.78703

PM7_Dipole_Debye 8.58416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.391

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 242.17

PM7_COSMO_Volue_cubic_ang 270.75

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 12.391

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -8.1555

PM7_Electronigativity_ev 8.1555

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 7.851750708298902

OPENEYE_Name trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]ammonium

SMILES C(#CC[N+](C)(C)C)CN1C(=O)CCC1

Canonical_SMILES O=C1CCCN1CC#CC[N+](C)(C)C

InChI 1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1

InChI_3D 1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,1,2,5,4,10,6,11,3,12,13,14/E:(1,2,3)/CRV:13+1/rA:33nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s4;s5;;;;s1;s2;s3s6s10;s7s8s9s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4916,7.5426,0;-.5068,6.5411,0;1.4932,6.5441,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,7.5434,0;-.0084,7.5418,0;.4909,8.0426,0;-.5076,7.0411,0;-.5061,6.0411,0;-1.0068,6.5403,0;1.4939,6.0441,0;1.4924,7.0441,0;1.9932,6.5449,0;.9993,2.5434,0;-.0007,2.5418,0;.9947,5.5434,0;-.0053,5.5418,0;

Duplicates ChEBI38322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.sdf

Formula	C₁₁H₁₉N₂O
MW	195.28
InChIKey	CANZROMYQDHYHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	0.2563
PSA	20.31
MR	60.4244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.93868
PM7_Total_Energy_ev	-2267.84786
PM7_Electronic_Energy_ev	-14705.78703
PM7_Dipole_Debye	8.58416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.391
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	242.17
PM7_COSMO_Volue_cubic_ang	270.75
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	12.391
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-8.1555
PM7_Electronigativity_ev	8.1555
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	7.851750708298902
OPENEYE_Name	trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]ammonium
SMILES	C(#CC[N+](C)(C)C)CN1C(=O)CCC1
Canonical_SMILES	O=C1CCCN1CC#CC[N+](C)(C)C
InChI	1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
InChI_3D	1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,1,2,5,4,10,6,11,3,12,13,14/E:(1,2,3)/CRV:13+1/rA:33nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s4;s5;;;;s1;s2;s3s6s10;s7s8s9s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4916,7.5426,0;-.5068,6.5411,0;1.4932,6.5441,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,7.5434,0;-.0084,7.5418,0;.4909,8.0426,0;-.5076,7.0411,0;-.5061,6.0411,0;-1.0068,6.5403,0;1.4939,6.0441,0;1.4924,7.0441,0;1.9932,6.5449,0;.9993,2.5434,0;-.0007,2.5418,0;.9947,5.5434,0;-.0053,5.5418,0;
Duplicates	ChEBI38322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38322.sdf