CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6904_s0_p7 (3125)

Formula C₁₅H₂₆NO₃

MW 268.38

InChIKey IUBSYMUCCVWXPE-AKZXTYPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 0.587

PSA 55.3

MR 77.8552

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.18971

PM7_Total_Energy_ev -3258.8856

PM7_Electronic_Energy_ev -23569.6283

PM7_Dipole_Debye 12.36384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.646

PM7_LUMO_Energy_ev -3.548

PM7_COSMO_Area_square_ang 328.22

PM7_COSMO_Volue_cubic_ang 361.17

PM7_Electron_Affinity_ev 3.548

PM7_Ionization_Energy_ev 11.646

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -7.597

PM7_Electronigativity_ev 7.597

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 7.12699543097061

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-isopropyl-ammonium

SMILES c1cc(ccc1CCOC)OCC(C[NH2+]C(C)C)O

Canonical_SMILES COCCc1ccc(cc1)OC[C@@H](C[NH2+]C(C)C)O

InChI 1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1/fC15H26NO3/h16H/q+1

InChI_3D 1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,12,11,13,14,5,15,6,16,17,19,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s10;;s7s8;s11s13;s11s14;s15;s6s13;s9s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-3,-1.75,0;0,-1.75,0;-2.5981,4.5104,0;-1,-1.75,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1,-2.25,0;-1,-1.25,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates ChEBI6904_s0_p7;ChEBI6905_m2_s0_p7;ChEBI6905_m3_s0_p7;ChEBI6906_m2_s0_p7;ChEBI6906_m3_s0_p7;ChEBI94836_m1_s0_p7;ChEBI94836_m2_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.sdf

Formula	C₁₅H₂₆NO₃
MW	268.38
InChIKey	IUBSYMUCCVWXPE-AKZXTYPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	0.587
PSA	55.3
MR	77.8552
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.18971
PM7_Total_Energy_ev	-3258.8856
PM7_Electronic_Energy_ev	-23569.6283
PM7_Dipole_Debye	12.36384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.646
PM7_LUMO_Energy_ev	-3.548
PM7_COSMO_Area_square_ang	328.22
PM7_COSMO_Volue_cubic_ang	361.17
PM7_Electron_Affinity_ev	3.548
PM7_Ionization_Energy_ev	11.646
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-7.597
PM7_Electronigativity_ev	7.597
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	7.12699543097061
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CCOC)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	COCCc1ccc(cc1)OC[C@@H](C[NH2+]C(C)C)O
InChI	1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1/fC15H26NO3/h16H/q+1
InChI_3D	1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,12,11,13,14,5,15,6,16,17,19,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s10;;s7s8;s11s13;s11s14;s15;s6s13;s9s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-3,-1.75,0;0,-1.75,0;-2.5981,4.5104,0;-1,-1.75,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;0,3.0104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1,-2.25,0;-1,-1.25,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	ChEBI6904_s0_p7;ChEBI6905_m2_s0_p7;ChEBI6905_m3_s0_p7;ChEBI6906_m2_s0_p7;ChEBI6906_m3_s0_p7;ChEBI94836_m1_s0_p7;ChEBI94836_m2_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p7.sdf