CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18020 (6770)

Formula C₇H₁₆NO

MW 130.21

InChIKey OITBLCDWXSXNCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.6717

PSA 17.07

MR 38.3374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.38127

PM7_Total_Energy_ev -1550.56847

PM7_Electronic_Energy_ev -8261.69421

PM7_Dipole_Debye 8.41603

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.191

PM7_LUMO_Energy_ev -4.262

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 193.97

PM7_Electron_Affinity_ev 4.262

PM7_Ionization_Energy_ev 13.191

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -8.7265

PM7_Electronigativity_ev 8.7265

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 8.52859247956098

OPENEYE_Name trimethyl(4-oxobutyl)ammonium

SMILES C(=O)CCC[N+](C)(C)C

Canonical_SMILES O=CCCC[N+](C)(C)C

InChI 1/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

InChI_3D 1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

AuxInfo 1/0/N:2,3,4,6,5,7,1,8,9/E:(1,2,3)/CRV:8+1/rA:25nCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;

Duplicates ChEBI18020

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.sdf

Formula	C₇H₁₆NO
MW	130.21
InChIKey	OITBLCDWXSXNCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.6717
PSA	17.07
MR	38.3374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.38127
PM7_Total_Energy_ev	-1550.56847
PM7_Electronic_Energy_ev	-8261.69421
PM7_Dipole_Debye	8.41603
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.191
PM7_LUMO_Energy_ev	-4.262
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	193.97
PM7_Electron_Affinity_ev	4.262
PM7_Ionization_Energy_ev	13.191
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-8.7265
PM7_Electronigativity_ev	8.7265
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	8.52859247956098
OPENEYE_Name	trimethyl(4-oxobutyl)ammonium
SMILES	C(=O)CCC[N+](C)(C)C
Canonical_SMILES	O=CCCC[N+](C)(C)C
InChI	1/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChI_3D	1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
AuxInfo	1/0/N:2,3,4,6,5,7,1,8,9/E:(1,2,3)/CRV:8+1/rA:25nCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;
Duplicates	ChEBI18020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18020.sdf