CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3350 (1194)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey PTOJXIKSKSASRB-WQAWEGHANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.6409

PSA 20.23

MR 55.0334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.97273

PM7_Total_Energy_ev -2069.00497

PM7_Electronic_Energy_ev -12642.59681

PM7_Dipole_Debye 13.12119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.872

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 233.76

PM7_COSMO_Volue_cubic_ang 253.63

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 11.872

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -8

PM7_Electronigativity_ev 8

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 8.264462809917354

OPENEYE_Name 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium

SMILES c1cc(ccc1CC[N+](C)(C)C)O

Canonical_SMILES Oc1ccc(cc1)CC[N+](C)(C)C

InChI 1/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1/fC11H18NO/h13H/q+1

InChI_3D 1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13/E:(1,2,3)(4,5)(6,7)/F:m/E:m/CRV:12+1,13-1/rA:31nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s7s8s9s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;1,-3,0;-1,-3,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-4,0;.5,-4,0;0,-4.5,0;1,-3.5,0;1,-2.5,0;1.5,-3,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;

Duplicates ChEBI3350

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	PTOJXIKSKSASRB-WQAWEGHANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.6409
PSA	20.23
MR	55.0334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.97273
PM7_Total_Energy_ev	-2069.00497
PM7_Electronic_Energy_ev	-12642.59681
PM7_Dipole_Debye	13.12119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.872
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	233.76
PM7_COSMO_Volue_cubic_ang	253.63
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	11.872
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-8
PM7_Electronigativity_ev	8
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	8.264462809917354
OPENEYE_Name	2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium
SMILES	c1cc(ccc1CC[N+](C)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)CC[N+](C)(C)C
InChI	1/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1/fC11H18NO/h13H/q+1
InChI_3D	1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13/E:(1,2,3)(4,5)(6,7)/F:m/E:m/CRV:12+1,13-1/rA:31nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s7s8s9s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;1,-3,0;-1,-3,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-4,0;.5,-4,0;0,-4.5,0;1,-3.5,0;1,-2.5,0;1.5,-3,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;
Duplicates	ChEBI3350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3350.sdf