CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01472_s0_p0 (1664)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey NEGYEDYHPHMHGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

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 1.72

logP 2.2852

PSA 35.25

MR 50.2214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.55092

PM7_Total_Energy_ev -1912.07669

PM7_Electronic_Energy_ev -10862.39723

PM7_Dipole_Debye 2.909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 215.58

PM7_COSMO_Volue_cubic_ang 225.66

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.1141919033773204

OPENEYE_Name (2~{S})-1-(4-methoxyphenyl)propan-2-amine

SMILES c1cc(ccc1CC(C)N)OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](N)C

InChI 1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

InChI_3D 1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1.25,-1.567,0;1.25,-2.433,0;

Duplicates DB01472_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	NEGYEDYHPHMHGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
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	1.72
logP	2.2852
PSA	35.25
MR	50.2214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.55092
PM7_Total_Energy_ev	-1912.07669
PM7_Electronic_Energy_ev	-10862.39723
PM7_Dipole_Debye	2.909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	215.58
PM7_COSMO_Volue_cubic_ang	225.66
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.1141919033773204
OPENEYE_Name	(2~{S})-1-(4-methoxyphenyl)propan-2-amine
SMILES	c1cc(ccc1CC(C)N)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](N)C
InChI	1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
InChI_3D	1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1.25,-1.567,0;1.25,-2.433,0;
Duplicates	DB01472_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p0.sdf