CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11160_p0 (9046)

Formula C₁₇H₂₁NO

MW 255.36

InChIKey IZRPKIZLIFYYKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.2178

PSA 12.47

MR 79.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.98826

PM7_Total_Energy_ev -2852.18422

PM7_Electronic_Energy_ev -20447.87255

PM7_Dipole_Debye 2.29992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 312.44

PM7_COSMO_Volue_cubic_ang 345.67

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.068958287353785

OPENEYE_Name 2-(2-benzylphenoxy)-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccc(cc1)Cc2ccccc2OCCN(C)C

Canonical_SMILES CN(CCOc1ccccc1Cc1ccccc1)C

InChI 1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI_3D 1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,16,17,15,10,11,12,18,19/E:(1,2)(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10s11;;s16;s13s14s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.5105,0;.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.5104,0;-.8631,5.5155,0;0,2.0104,0;0,4.0104,0;-.872,4.5104,0;-4.3301,6.5206,0;-5.2006,5.0232,0;0,3.0104,0;-3.4686,5.0181,0;-2.604,4.5155,0;-4.3331,5.5206,0;-1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.7592,0;.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.2598,0;-1.2946,5.7681,0;-3.8301,6.5191,0;-4.8301,6.5221,0;-4.3287,7.0206,0;-5.4493,5.4569,0;-4.9519,4.5894,0;-5.6343,4.7745,0;.5,3.0104,0;-.5,3.0104,0;-3.2173,5.4503,0;-3.7198,4.5858,0;-2.8553,4.0832,0;-2.3527,4.9478,0;

Duplicates DB11160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.sdf

Formula	C₁₇H₂₁NO
MW	255.36
InChIKey	IZRPKIZLIFYYKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.2178
PSA	12.47
MR	79.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.98826
PM7_Total_Energy_ev	-2852.18422
PM7_Electronic_Energy_ev	-20447.87255
PM7_Dipole_Debye	2.29992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	312.44
PM7_COSMO_Volue_cubic_ang	345.67
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.068958287353785
OPENEYE_Name	2-(2-benzylphenoxy)-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)Cc2ccccc2OCCN(C)C
Canonical_SMILES	CN(CCOc1ccccc1Cc1ccccc1)C
InChI	1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChI_3D	1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,16,17,15,10,11,12,18,19/E:(1,2)(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10s11;;s16;s13s14s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.5105,0;.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.5104,0;-.8631,5.5155,0;0,2.0104,0;0,4.0104,0;-.872,4.5104,0;-4.3301,6.5206,0;-5.2006,5.0232,0;0,3.0104,0;-3.4686,5.0181,0;-2.604,4.5155,0;-4.3331,5.5206,0;-1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.7592,0;.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.2598,0;-1.2946,5.7681,0;-3.8301,6.5191,0;-4.8301,6.5221,0;-4.3287,7.0206,0;-5.4493,5.4569,0;-4.9519,4.5894,0;-5.6343,4.7745,0;.5,3.0104,0;-.5,3.0104,0;-3.2173,5.4503,0;-3.7198,4.5858,0;-2.8553,4.0832,0;-2.3527,4.9478,0;
Duplicates	DB11160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p0.sdf