CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194764_m2_p7 (107948)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey LCWKIAHCEIHHJE-VTTBCXQKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 0.6535

PSA 24.67

MR 57.1307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.40041

PM7_Total_Energy_ev -2069.52784

PM7_Electronic_Energy_ev -12892.94482

PM7_Dipole_Debye 10.7426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.196

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 233.85

PM7_COSMO_Volue_cubic_ang 249.74

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 12.196

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -8.1155

PM7_Electronigativity_ev 8.1155

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 8.070253676020096

OPENEYE_Name (4-hydroxy-3,5-dimethyl-phenyl)methyl-dimethyl-ammonium

SMILES c1c(cc(c(c1C)O)C)C[NH+](C)C

Canonical_SMILES Cc1cc(cc(c1O)C)C[NH+](C)C

InChI 1/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3/p+1/fC11H18NO/h12H/q+1

InChI_3D 1S/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,11,4,5,3,6,12,13/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s4;s5;;;s3;s9s10s11;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;0,-2.5,0;

Duplicates ChEBI194764_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	LCWKIAHCEIHHJE-VTTBCXQKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	0.6535
PSA	24.67
MR	57.1307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.40041
PM7_Total_Energy_ev	-2069.52784
PM7_Electronic_Energy_ev	-12892.94482
PM7_Dipole_Debye	10.7426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.196
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	233.85
PM7_COSMO_Volue_cubic_ang	249.74
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	12.196
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-8.1155
PM7_Electronigativity_ev	8.1155
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	8.070253676020096
OPENEYE_Name	(4-hydroxy-3,5-dimethyl-phenyl)methyl-dimethyl-ammonium
SMILES	c1c(cc(c(c1C)O)C)C[NH+](C)C
Canonical_SMILES	Cc1cc(cc(c1O)C)C[NH+](C)C
InChI	1/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3/p+1/fC11H18NO/h12H/q+1
InChI_3D	1S/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,11,4,5,3,6,12,13/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s4;s5;;;s3;s9s10s11;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;0,-2.5,0;
Duplicates	ChEBI194764_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p7.sdf