CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11587_p0 (9306)

Formula C₁₂H₁₉NO

MW 193.29

InChIKey IRVLBORJKFZWMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.0602

PSA 23.47

MR 59.5008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.71878

PM7_Total_Energy_ev -2211.63638

PM7_Electronic_Energy_ev -14549.50275

PM7_Dipole_Debye 3.14986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev 0.454

PM7_COSMO_Area_square_ang 241.67

PM7_COSMO_Volue_cubic_ang 272.42

PM7_Electron_Affinity_ev -0.454

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.1075

PM7_Electronigativity_ev 4.1075

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 1.849343006686397

OPENEYE_Name (1~{R},2~{S})-2-[ethyl(methyl)amino]-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(C(C)N(C)CC)O

Canonical_SMILES CCN([C@H]([C@@H](c1ccccc1)O)C)C

InChI 1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3

InChI_3D 1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,12,6,11,13,14/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6;s8s11;s9s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,5.7425,0;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;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;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;1.067,2.8944,0;1.933,3.3944,0;1.75,2.7114,0;1.067,5.1264,0;1.933,4.6264,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;

Duplicates DB11587_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.sdf

Formula	C₁₂H₁₉NO
MW	193.29
InChIKey	IRVLBORJKFZWMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.0602
PSA	23.47
MR	59.5008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.71878
PM7_Total_Energy_ev	-2211.63638
PM7_Electronic_Energy_ev	-14549.50275
PM7_Dipole_Debye	3.14986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	0.454
PM7_COSMO_Area_square_ang	241.67
PM7_COSMO_Volue_cubic_ang	272.42
PM7_Electron_Affinity_ev	-0.454
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.1075
PM7_Electronigativity_ev	4.1075
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	1.849343006686397
OPENEYE_Name	(1~{R},2~{S})-2-[ethyl(methyl)amino]-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(C(C)N(C)CC)O
Canonical_SMILES	CCN([C@H]([C@@H](c1ccccc1)O)C)C
InChI	1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3
InChI_3D	1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,12,6,11,13,14/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6;s8s11;s9s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,5.7425,0;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;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;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;1.067,2.8944,0;1.933,3.3944,0;1.75,2.7114,0;1.067,5.1264,0;1.933,4.6264,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;
Duplicates	DB11587_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p0.sdf