CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06726_s0_p7 (6054)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey SSEBTPPFLLCUMN-CRFDLBEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.3905

PSA 49.98

MR 80.2472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.1215

PM7_Total_Energy_ev -3059.76671

PM7_Electronic_Energy_ev -22694.74634

PM7_Dipole_Debye 11.65152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.527

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 314.66

PM7_COSMO_Volue_cubic_ang 352.16

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.527

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 7.122266733517172

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-(7-ethylbenzofuran-2-yl)-2-hydroxy-ethyl]ammonium

SMILES c1cc2cc(oc2c(c1)CC)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES CCc1cccc2c1oc(c2)[C@@H](C[NH2+]C(C)(C)C)O

InChI 1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1/fC16H24NO2/h17H/q+1

InChI_3D 1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,1,3,2,4,14,6,5,15,8,7,16,17,19,18/E:(2,3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;s6s9;;s8s14;s10s11s12;s14s16;s7s8;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s19;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.2856,4.5024,0;5.2856,3.5024,0;3.2856,3.5023,0;.868,2.5138,0;4.2857,1.5024,0;4.2858,.5024,0;4.2856,3.5024,0;4.2857,2.5024,0;2.6938,1.3169,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;3.7856,4.5023,0;4.7856,4.5024,0;4.2855,5.0024,0;5.2856,4.0024,0;5.7856,3.5024,0;5.2857,3.0024,0;3.2857,3.0023,0;3.2856,4.0023,0;2.7856,3.5023,0;.868,3.0138,0;.368,2.5138,0;3.7857,1.5023,0;4.7857,1.5024,0;4.7858,.5024,0;3.7857,2.5023,0;4.7189,-.7476,0;4.7857,2.5024,0;

Duplicates DB06726_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	SSEBTPPFLLCUMN-CRFDLBEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.3905
PSA	49.98
MR	80.2472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.1215
PM7_Total_Energy_ev	-3059.76671
PM7_Electronic_Energy_ev	-22694.74634
PM7_Dipole_Debye	11.65152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.527
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	314.66
PM7_COSMO_Volue_cubic_ang	352.16
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.527
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	7.122266733517172
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-(7-ethylbenzofuran-2-yl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc2cc(oc2c(c1)CC)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	CCc1cccc2c1oc(c2)[C@@H](C[NH2+]C(C)(C)C)O
InChI	1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1/fC16H24NO2/h17H/q+1
InChI_3D	1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,1,3,2,4,14,6,5,15,8,7,16,17,19,18/E:(2,3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;s6s9;;s8s14;s10s11s12;s14s16;s7s8;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s19;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.2856,4.5024,0;5.2856,3.5024,0;3.2856,3.5023,0;.868,2.5138,0;4.2857,1.5024,0;4.2858,.5024,0;4.2856,3.5024,0;4.2857,2.5024,0;2.6938,1.3169,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;3.7856,4.5023,0;4.7856,4.5024,0;4.2855,5.0024,0;5.2856,4.0024,0;5.7856,3.5024,0;5.2857,3.0024,0;3.2857,3.0023,0;3.2856,4.0023,0;2.7856,3.5023,0;.868,3.0138,0;.368,2.5138,0;3.7857,1.5023,0;4.7857,1.5024,0;4.7858,.5024,0;3.7857,2.5023,0;4.7189,-.7476,0;4.7857,2.5024,0;
Duplicates	DB06726_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06726_s0_p7.sdf