CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04556_p0 (4860)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey GQZXRLWUYONVCP-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 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.0148

PSA 23.47

MR 50.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.30199

PM7_Total_Energy_ev -1912.00036

PM7_Electronic_Energy_ev -11173.59096

PM7_Dipole_Debye 2.83087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 210.37

PM7_COSMO_Volue_cubic_ang 224.82

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.0581032947462155

OPENEYE_Name 3-[(1~{S})-1-(dimethylamino)ethyl]phenol

SMILES c1cc(cc(c1)O)C(C)N(C)C

Canonical_SMILES CN([C@H](c1cccc(c1)O)C)C

InChI 1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3

InChI_3D 1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(2,3)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7;s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.2315,-.8691,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;3.2155,.4271,0;3.7142,-.4396,0;3.8982,.2431,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;-.433,3.2604,0;

Duplicates DB04556_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	GQZXRLWUYONVCP-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	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.0148
PSA	23.47
MR	50.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.30199
PM7_Total_Energy_ev	-1912.00036
PM7_Electronic_Energy_ev	-11173.59096
PM7_Dipole_Debye	2.83087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	210.37
PM7_COSMO_Volue_cubic_ang	224.82
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.0581032947462155
OPENEYE_Name	3-[(1~{S})-1-(dimethylamino)ethyl]phenol
SMILES	c1cc(cc(c1)O)C(C)N(C)C
Canonical_SMILES	CN([C@H](c1cccc(c1)O)C)C
InChI	1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3
InChI_3D	1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(2,3)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7;s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.2315,-.8691,0;3.4648,-.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;3.2155,.4271,0;3.7142,-.4396,0;3.8982,.2431,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;-.433,3.2604,0;
Duplicates	DB04556_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p0.sdf