CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11278_p7 (9095)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey FMCGSUUBYTWNDP-VTTBCXQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 0.253

PSA 24.67

MR 55.9515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.81477

PM7_Total_Energy_ev -2068.91586

PM7_Electronic_Energy_ev -13263.16865

PM7_Dipole_Debye 7.64421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.226

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 225.18

PM7_COSMO_Volue_cubic_ang 252.99

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 13.226

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -8.6155

PM7_Electronigativity_ev 8.6155

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 8.049760356794273

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(C)[NH+](C)C)O

Canonical_SMILES O[C@@H]([C@@H]([NH+](C)C)C)c1ccccc1

InChI 1/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/fC11H18NO/h12H/q+1

InChI_3D 1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,11,6,10,12,13/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8s9s11;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,4.5104,0;1.5,4.0104,0;1,3.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,5.5104,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;.5,5.0104,0;

Duplicates DB11278_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	FMCGSUUBYTWNDP-VTTBCXQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	0.253
PSA	24.67
MR	55.9515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.81477
PM7_Total_Energy_ev	-2068.91586
PM7_Electronic_Energy_ev	-13263.16865
PM7_Dipole_Debye	7.64421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.226
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	225.18
PM7_COSMO_Volue_cubic_ang	252.99
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	13.226
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-8.6155
PM7_Electronigativity_ev	8.6155
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	8.049760356794273
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(C)[NH+](C)C)O
Canonical_SMILES	O[C@@H]([C@@H]([NH+](C)C)C)c1ccccc1
InChI	1/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/fC11H18NO/h12H/q+1
InChI_3D	1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,11,6,10,12,13/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8s9s11;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,4.5104,0;1.5,4.0104,0;1,3.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,5.5104,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;.5,5.0104,0;
Duplicates	DB11278_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p7.sdf