CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11278_p0 (9094)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey FMCGSUUBYTWNDP-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 4

Unbranched_Chain 1

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 1.8

logP 1.6701

PSA 23.47

MR 54.6938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.00217

PM7_Total_Energy_ev -2061.71314

PM7_Electronic_Energy_ev -12868.08734

PM7_Dipole_Debye 3.23436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev 0.45

PM7_COSMO_Area_square_ang 226.32

PM7_COSMO_Volue_cubic_ang 247.99

PM7_Electron_Affinity_ev -0.45

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -4.1255

PM7_Electronigativity_ev 4.1255

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 1.8598787291006447

OPENEYE_Name (1~{R},2~{S})-2-(dimethylamino)-1-phenyl-propan-1-ol

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

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

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

InChI_3D 1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,11,6,10,12,13/E:(2,3)(5,6)(7,8)/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8s9s11;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,5.1264,0;-1.933,4.6264,0;-1.75,5.3094,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;

Duplicates DB11278_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	FMCGSUUBYTWNDP-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	4
Unbranched_Chain	1
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	1.8
logP	1.6701
PSA	23.47
MR	54.6938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.00217
PM7_Total_Energy_ev	-2061.71314
PM7_Electronic_Energy_ev	-12868.08734
PM7_Dipole_Debye	3.23436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	0.45
PM7_COSMO_Area_square_ang	226.32
PM7_COSMO_Volue_cubic_ang	247.99
PM7_Electron_Affinity_ev	-0.45
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-4.1255
PM7_Electronigativity_ev	4.1255
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	1.8598787291006447
OPENEYE_Name	(1~{R},2~{S})-2-(dimethylamino)-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(C(C)N(C)C)O
Canonical_SMILES	O[C@@H]([C@@H](N(C)C)C)c1ccccc1
InChI	1/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
InChI_3D	1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,11,6,10,12,13/E:(2,3)(5,6)(7,8)/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8s9s11;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,5.1264,0;-1.933,4.6264,0;-1.75,5.3094,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;
Duplicates	DB11278_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11278_p0.sdf