CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15902_s0_p7 (12647)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey PVOOBRUZWPQOER-YLKODNCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 0.0543

PSA 57.07

MR 61.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.78615

PM7_Total_Energy_ev -2514.47219

PM7_Electronic_Energy_ev -16295.0909

PM7_Dipole_Debye 4.30103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.894

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 258.9

PM7_COSMO_Volue_cubic_ang 283.74

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 12.894

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -8.2965

PM7_Electronigativity_ev 8.2965

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 7.485797960848287

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

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

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

InChI 1/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/p+1/fC12H20NO2/h13H/q+1

InChI_3D 1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,10,6,11,12,13,14,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9;s7s8s10;s9s12;s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,3.7604,0;-3,4.7604,0;-1,3.7604,0;-3,2.7604,0;0,3.7604,0;-3,3.7604,0;-2,3.7604,0;-3,1.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-1,3.2604,0;-1,4.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;.5,3.7604,0;-2,3.2604,0;-2.567,1.5104,0;.433,5.0104,0;-2,4.2604,0;

Duplicates DB15902_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	PVOOBRUZWPQOER-YLKODNCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	0.0543
PSA	57.07
MR	61.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.78615
PM7_Total_Energy_ev	-2514.47219
PM7_Electronic_Energy_ev	-16295.0909
PM7_Dipole_Debye	4.30103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.894
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	258.9
PM7_COSMO_Volue_cubic_ang	283.74
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	12.894
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-8.2965
PM7_Electronigativity_ev	8.2965
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	7.485797960848287
OPENEYE_Name	(2-hydroxy-1,1-dimethyl-ethyl)-[(2~{S})-2-hydroxy-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH2+]C(C)(C)CO)O
Canonical_SMILES	OCC([NH2+]C[C@H](c1ccccc1)O)(C)C
InChI	1/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,10,6,11,12,13,14,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9;s7s8s10;s9s12;s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,3.7604,0;-3,4.7604,0;-1,3.7604,0;-3,2.7604,0;0,3.7604,0;-3,3.7604,0;-2,3.7604,0;-3,1.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-1,3.2604,0;-1,4.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;.5,3.7604,0;-2,3.2604,0;-2.567,1.5104,0;.433,5.0104,0;-2,4.2604,0;
Duplicates	DB15902_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p7.sdf