CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00852_p7 (972)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey KWGRBVOPPLSCSI-JTAQTCRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 0.3017

PSA 36.84

MR 51.0502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.62451

PM7_Total_Energy_ev -1919.37305

PM7_Electronic_Energy_ev -11423.15175

PM7_Dipole_Debye 9.05759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.938

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 215.05

PM7_COSMO_Volue_cubic_ang 227.43

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 12.938

PM7_Energy_Gap_ev 9.161

PM7_Global_Hardness_ev 4.5805

PM7_Global_Softness_ev 0.21831677764436197

PM7_Chemical_Potential_ev -8.3575

PM7_Electronigativity_ev 8.3575

PM7_Back_Donation_Energy_ev -1.145125

PM7_Electrophilicity_ev 7.624473993013863

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

SMILES c1ccc(cc1)C(C(C)[NH2+]C)O

Canonical_SMILES O[C@H]([C@@H]([NH2+]C)C)c1ccccc1

InChI 1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;1.25,3.4434,0;-1,4.5104,0;

Duplicates DB00852_p7;DB01364_p7;DB14752_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	KWGRBVOPPLSCSI-JTAQTCRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	0.3017
PSA	36.84
MR	51.0502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.62451
PM7_Total_Energy_ev	-1919.37305
PM7_Electronic_Energy_ev	-11423.15175
PM7_Dipole_Debye	9.05759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.938
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	215.05
PM7_COSMO_Volue_cubic_ang	227.43
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	12.938
PM7_Energy_Gap_ev	9.161
PM7_Global_Hardness_ev	4.5805
PM7_Global_Softness_ev	0.21831677764436197
PM7_Chemical_Potential_ev	-8.3575
PM7_Electronigativity_ev	8.3575
PM7_Back_Donation_Energy_ev	-1.145125
PM7_Electrophilicity_ev	7.624473993013863
OPENEYE_Name	[(1~{S},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(C(C)[NH2+]C)O
Canonical_SMILES	O[C@H]([C@@H]([NH2+]C)C)c1ccccc1
InChI	1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;1.25,3.4434,0;-1,4.5104,0;
Duplicates	DB00852_p7;DB01364_p7;DB14752_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p7.sdf