CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00379_s0_p0 (369)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey VLPIATFUUWWMKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.7297

PSA 35.25

MR 55.1874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.82322

PM7_Total_Energy_ev -2062.14791

PM7_Electronic_Energy_ev -12777.24829

PM7_Dipole_Debye 1.99612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 228.29

PM7_COSMO_Volue_cubic_ang 248.32

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 2.1385136507101525

OPENEYE_Name (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine

SMILES c1cc(c(c(c1)C)OCC(C)N)C

Canonical_SMILES C[C@@H](COc1c(C)cccc1C)N

InChI 1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3

InChI_3D 1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,10,4,5,11,6,12,13/E:(1,2)(5,6)(8,9)/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;s9s10;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;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;-2.5981,5.2604,0;-.866,4.2604,0;-1.7321,4.7604,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-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;-2.8481,4.8274,0;-3.0311,5.5104,0;-2.3481,5.6934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.9821,4.3274,0;-.7321,5.6264,0;-1.4821,6.0594,0;

Duplicates DB00379_s0_p0;DB07129_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	VLPIATFUUWWMKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.7297
PSA	35.25
MR	55.1874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.82322
PM7_Total_Energy_ev	-2062.14791
PM7_Electronic_Energy_ev	-12777.24829
PM7_Dipole_Debye	1.99612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	228.29
PM7_COSMO_Volue_cubic_ang	248.32
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	2.1385136507101525
OPENEYE_Name	(2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine
SMILES	c1cc(c(c(c1)C)OCC(C)N)C
Canonical_SMILES	C[C@@H](COc1c(C)cccc1C)N
InChI	1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
InChI_3D	1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,10,4,5,11,6,12,13/E:(1,2)(5,6)(8,9)/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;s9s10;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;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;-2.5981,5.2604,0;-.866,4.2604,0;-1.7321,4.7604,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-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;-2.8481,4.8274,0;-3.0311,5.5104,0;-2.3481,5.6934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.9821,4.3274,0;-.7321,5.6264,0;-1.4821,6.0594,0;
Duplicates	DB00379_s0_p0;DB07129_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p0.sdf