CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102289 (2435)

Formula C₇H₁₈NO

MW 132.23

InChIKey WZENRHJTCWKPAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.4651

PSA 20.23

MR 39.2992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.50219

PM7_Total_Energy_ev -1577.91143

PM7_Electronic_Energy_ev -8613.87796

PM7_Dipole_Debye 9.06763

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.199

PM7_LUMO_Energy_ev -4.256

PM7_COSMO_Area_square_ang 195.67

PM7_COSMO_Volue_cubic_ang 200.2

PM7_Electron_Affinity_ev 4.256

PM7_Ionization_Energy_ev 13.199

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -8.7275

PM7_Electronigativity_ev 8.7275

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 8.517192916247344

OPENEYE_Name 4-hydroxybutyl(trimethyl)ammonium

SMILES C[N+](C)(C)CCCCO

Canonical_SMILES OCCCC[N+](C)(C)C

InChI 1/C7H18NO/c1-8(2,3)6-4-5-7-9/h9H,4-7H2,1-3H3/q+1

InChI_3D 1S/C7H18NO/c1-8(2,3)6-4-5-7-9/h9H,4-7H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)/CRV:8+1/rA:27nCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s3s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-1,1,0;1,1,0;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;-.433,6.25,0;

Duplicates CHEMBL102289;CHEMBL1209423_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.sdf

Formula	C₇H₁₈NO
MW	132.23
InChIKey	WZENRHJTCWKPAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.4651
PSA	20.23
MR	39.2992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.50219
PM7_Total_Energy_ev	-1577.91143
PM7_Electronic_Energy_ev	-8613.87796
PM7_Dipole_Debye	9.06763
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.199
PM7_LUMO_Energy_ev	-4.256
PM7_COSMO_Area_square_ang	195.67
PM7_COSMO_Volue_cubic_ang	200.2
PM7_Electron_Affinity_ev	4.256
PM7_Ionization_Energy_ev	13.199
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-8.7275
PM7_Electronigativity_ev	8.7275
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	8.517192916247344
OPENEYE_Name	4-hydroxybutyl(trimethyl)ammonium
SMILES	C[N+](C)(C)CCCCO
Canonical_SMILES	OCCCC[N+](C)(C)C
InChI	1/C7H18NO/c1-8(2,3)6-4-5-7-9/h9H,4-7H2,1-3H3/q+1
InChI_3D	1S/C7H18NO/c1-8(2,3)6-4-5-7-9/h9H,4-7H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)/CRV:8+1/rA:27nCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s3s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-1,1,0;1,1,0;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;-.433,6.25,0;
Duplicates	CHEMBL102289;CHEMBL1209423_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102289.sdf