CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07575_p7 (7039)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey GZBLEJZADHZBBZ-QKFYVXJFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 0.0537

PSA 75.51

MR 84.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.90424

PM7_Total_Energy_ev -3063.7027

PM7_Electronic_Energy_ev -24271.01617

PM7_Dipole_Debye 16.9842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.271

PM7_LUMO_Energy_ev -7.005

PM7_COSMO_Area_square_ang 300.69

PM7_COSMO_Volue_cubic_ang 364.33

PM7_Electron_Affinity_ev 7.005

PM7_Ionization_Energy_ev 15.271

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -11.138

PM7_Electronigativity_ev 11.138

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 15.007868860391968

OPENEYE_Name [(1~{S},3~{S})-3-azaniumyl-1-benzyl-2-hydroxy-4-phenyl-butyl]ammonium

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)[NH3+])O)[NH3+]

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)[NH3+])[C@H](Cc1ccccc1)[NH3+]

InChI 1/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/p+2/fC17H24N2O/h18-19H/q+2

InChI_3D 1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/p+2/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14;s15s16;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s18;s19;/rC:;0,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,9.5233,0;.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5181,0;.8675,8.5181,0;0,2.0104,0;0,8.0104,0;0,3.0104,0;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,4.0104,0;-1,6.0104,0;1,5.0104,0;0,-.5,0;0,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,9.7739,0;1.3001,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.2694,0;1.3012,8.2694,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;-1,6.5104,0;-1,5.5104,0;1.25,4.5774,0;-1.5,4.0104,0;-1.5,6.0104,0;

Duplicates DB07575_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	GZBLEJZADHZBBZ-QKFYVXJFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	0.0537
PSA	75.51
MR	84.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.90424
PM7_Total_Energy_ev	-3063.7027
PM7_Electronic_Energy_ev	-24271.01617
PM7_Dipole_Debye	16.9842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.271
PM7_LUMO_Energy_ev	-7.005
PM7_COSMO_Area_square_ang	300.69
PM7_COSMO_Volue_cubic_ang	364.33
PM7_Electron_Affinity_ev	7.005
PM7_Ionization_Energy_ev	15.271
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-11.138
PM7_Electronigativity_ev	11.138
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	15.007868860391968
OPENEYE_Name	[(1~{S},3~{S})-3-azaniumyl-1-benzyl-2-hydroxy-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)[NH3+])O)[NH3+]
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)[NH3+])[C@H](Cc1ccccc1)[NH3+]
InChI	1/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/p+2/fC17H24N2O/h18-19H/q+2
InChI_3D	1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/p+2/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14;s15s16;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s18;s19;/rC:;0,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,9.5233,0;.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5181,0;.8675,8.5181,0;0,2.0104,0;0,8.0104,0;0,3.0104,0;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,4.0104,0;-1,6.0104,0;1,5.0104,0;0,-.5,0;0,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,9.7739,0;1.3001,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.2694,0;1.3012,8.2694,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;-1,6.5104,0;-1,5.5104,0;1.25,4.5774,0;-1.5,4.0104,0;-1.5,6.0104,0;
Duplicates	DB07575_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p7.sdf