CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12763_p7 (10549)

Formula C₁₄H₂₆N₂O

MW 238.37

InChIKey KUHBBYPXWKYKKR-MMZFNBQXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 0.3848

PSA 64.48

MR 74.4403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.96431

PM7_Total_Energy_ev -2724.23018

PM7_Electronic_Energy_ev -19673.58028

PM7_Dipole_Debye 10.90112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.126

PM7_LUMO_Energy_ev -6.79

PM7_COSMO_Area_square_ang 301.68

PM7_COSMO_Volue_cubic_ang 333.09

PM7_Electron_Affinity_ev 6.79

PM7_Ionization_Energy_ev 16.126

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -11.458

PM7_Electronigativity_ev 11.458

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 14.062314053127677

OPENEYE_Name [(2~{S})-2-[4-[(1~{S})-1-azaniumylethyl]phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1cc(ccc1C(C)[NH3+])C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@@H](c1ccc(cc1)[C@@H]([NH3+])C)C[NH2+]C(C)(C)C

InChI 1/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/p+2/fC14H26N2O/h15-16H/q+2

InChI_3D 1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/p+2/t10-,13+/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,3,4,11,12,5,6,13,14,15,16,17/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s6s11;s8s9s10;s12;s11s14;s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;4,3.0104,0;3,2.0104,0;3,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;3,3.0104,0;-1,-1,0;2,3.0104,0;-1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;4,3.5104,0;4,2.5104,0;4.5,3.0104,0;3.5,2.0104,0;2.5,2.0104,0;3,1.5104,0;2.5,4.0104,0;3.5,4.0104,0;3,4.5104,0;1,3.5104,0;1,2.5104,0;0,-1.5,0;0,3.5104,0;-1,-1.5,0;-1.5,-1,0;2,3.5104,0;-1.25,3.4434,0;-1,-.5,0;2,2.5104,0;

Duplicates DB12763_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.sdf

Formula	C₁₄H₂₆N₂O
MW	238.37
InChIKey	KUHBBYPXWKYKKR-MMZFNBQXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	0.3848
PSA	64.48
MR	74.4403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.96431
PM7_Total_Energy_ev	-2724.23018
PM7_Electronic_Energy_ev	-19673.58028
PM7_Dipole_Debye	10.90112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.126
PM7_LUMO_Energy_ev	-6.79
PM7_COSMO_Area_square_ang	301.68
PM7_COSMO_Volue_cubic_ang	333.09
PM7_Electron_Affinity_ev	6.79
PM7_Ionization_Energy_ev	16.126
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-11.458
PM7_Electronigativity_ev	11.458
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	14.062314053127677
OPENEYE_Name	[(2~{S})-2-[4-[(1~{S})-1-azaniumylethyl]phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1cc(ccc1C(C)[NH3+])C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)[C@@H]([NH3+])C)C[NH2+]C(C)(C)C
InChI	1/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/p+2/fC14H26N2O/h15-16H/q+2
InChI_3D	1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/p+2/t10-,13+/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,3,4,11,12,5,6,13,14,15,16,17/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s6s11;s8s9s10;s12;s11s14;s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;4,3.0104,0;3,2.0104,0;3,4.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;3,3.0104,0;-1,-1,0;2,3.0104,0;-1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;4,3.5104,0;4,2.5104,0;4.5,3.0104,0;3.5,2.0104,0;2.5,2.0104,0;3,1.5104,0;2.5,4.0104,0;3.5,4.0104,0;3,4.5104,0;1,3.5104,0;1,2.5104,0;0,-1.5,0;0,3.5104,0;-1,-1.5,0;-1.5,-1,0;2,3.5104,0;-1.25,3.4434,0;-1,-.5,0;2,2.5104,0;
Duplicates	DB12763_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p7.sdf