CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105059 (5259)

Formula C₇H₁₈NO

MW 132.23

InChIKey VFDZFKXFURHHDU-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 3

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 0.49

logP 0.4651

PSA 20.23

MR 39.2992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.33423

PM7_Total_Energy_ev -1577.81465

PM7_Electronic_Energy_ev -8827.20697

PM7_Dipole_Debye 4.40748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.431

PM7_LUMO_Energy_ev -4.261

PM7_COSMO_Area_square_ang 190.96

PM7_COSMO_Volue_cubic_ang 197.96

PM7_Electron_Affinity_ev 4.261

PM7_Ionization_Energy_ev 14.431

PM7_Energy_Gap_ev 10.17

PM7_Global_Hardness_ev 5.085

PM7_Global_Softness_ev 0.19665683382497542

PM7_Chemical_Potential_ev -9.346

PM7_Electronigativity_ev 9.346

PM7_Back_Donation_Energy_ev -1.27125

PM7_Electrophilicity_ev 8.588762635201574

OPENEYE_Name 2-hydroxyethyl-dimethyl-propyl-ammonium

SMILES CCC[N+](C)(C)CCO

Canonical_SMILES CCC[N+](CCO)(C)C

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)/CRV:8+1/rA:27nCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s2s3s5s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;3,-1,0;4,0,0;1,0,0;2,0,0;3,1,0;3,2,0;3,0,0;3,3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;4,-.5,0;4,.5,0;4.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;2.5,1,0;3.5,1,0;3.5,2,0;2.5,2,0;3.433,3.25,0;

Duplicates CHEMBL105059

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.sdf

Formula	C₇H₁₈NO
MW	132.23
InChIKey	VFDZFKXFURHHDU-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	3
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	0.49
logP	0.4651
PSA	20.23
MR	39.2992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.33423
PM7_Total_Energy_ev	-1577.81465
PM7_Electronic_Energy_ev	-8827.20697
PM7_Dipole_Debye	4.40748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.431
PM7_LUMO_Energy_ev	-4.261
PM7_COSMO_Area_square_ang	190.96
PM7_COSMO_Volue_cubic_ang	197.96
PM7_Electron_Affinity_ev	4.261
PM7_Ionization_Energy_ev	14.431
PM7_Energy_Gap_ev	10.17
PM7_Global_Hardness_ev	5.085
PM7_Global_Softness_ev	0.19665683382497542
PM7_Chemical_Potential_ev	-9.346
PM7_Electronigativity_ev	9.346
PM7_Back_Donation_Energy_ev	-1.27125
PM7_Electrophilicity_ev	8.588762635201574
OPENEYE_Name	2-hydroxyethyl-dimethyl-propyl-ammonium
SMILES	CCC[N+](C)(C)CCO
Canonical_SMILES	CCC[N+](CCO)(C)C
InChI	1/C7H18NO/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3/q+1
InChI_3D	1S/C7H18NO/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)/CRV:8+1/rA:27nCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s2s3s5s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;3,-1,0;4,0,0;1,0,0;2,0,0;3,1,0;3,2,0;3,0,0;3,3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;4,-.5,0;4,.5,0;4.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;2.5,1,0;3.5,1,0;3.5,2,0;2.5,2,0;3.433,3.25,0;
Duplicates	CHEMBL105059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105059.sdf