CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00866_s0_p7 (995)

Formula C₁₅H₂₄NO₂

MW 250.36

InChIKey PAZJSJFMUHDSTF-RTDQOXSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

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 2.7

logP 1.1266

PSA 46.07

MR 76.2962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.82043

PM7_Total_Energy_ev -2936.23216

PM7_Electronic_Energy_ev -21908.86012

PM7_Dipole_Debye 10.47094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.916

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 294.55

PM7_COSMO_Volue_cubic_ang 348.57

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 11.916

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -7.7345

PM7_Electronigativity_ev 7.7345

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 7.153233319382997

OPENEYE_Name [(2~{S})-3-(2-allylphenoxy)-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1ccc(c(c1)CC=C)OCC(C[NH2+]C(C)C)O

Canonical_SMILES C=CCc1ccccc1OC[C@H](C[NH2+]C(C)C)O

InChI 1/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/p+1/fC15H24NO2/h16H/q+1

InChI_3D 1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:7,9,10,8,1,2,11,3,4,12,13,14,5,15,6,16,17,18/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s5s8;;;s9s10;s12s13;s12s14;s15;s6s13;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;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;3.467,1.995,0;2.6025,2.4976,0;4.8301,5.3944,0;3.8301,7.1264,0;1.735,2.0001,0;2.5981,5.2604,0;.866,4.2604,0;4.3301,6.2604,0;1.7321,4.7604,0;3.4641,5.7604,0;1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;4.3971,5.1444,0;5.2631,5.6444,0;5.0801,4.9614,0;4.2631,7.3764,0;3.3971,6.8764,0;3.5801,7.5594,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3481,5.6934,0;2.8481,4.8274,0;.616,4.6934,0;1.116,3.8274,0;4.7631,6.5104,0;1.9821,4.3274,0;3.2141,6.1934,0;1.482,6.0594,0;3.7141,5.3274,0;

Duplicates DB00866_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.sdf

Formula	C₁₅H₂₄NO₂
MW	250.36
InChIKey	PAZJSJFMUHDSTF-RTDQOXSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
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	2.7
logP	1.1266
PSA	46.07
MR	76.2962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.82043
PM7_Total_Energy_ev	-2936.23216
PM7_Electronic_Energy_ev	-21908.86012
PM7_Dipole_Debye	10.47094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.916
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	294.55
PM7_COSMO_Volue_cubic_ang	348.57
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	11.916
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-7.7345
PM7_Electronigativity_ev	7.7345
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	7.153233319382997
OPENEYE_Name	[(2~{S})-3-(2-allylphenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc(c(c1)CC=C)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	C=CCc1ccccc1OC[C@H](C[NH2+]C(C)C)O
InChI	1/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/p+1/fC15H24NO2/h16H/q+1
InChI_3D	1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:7,9,10,8,1,2,11,3,4,12,13,14,5,15,6,16,17,18/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s5s8;;;s9s10;s12s13;s12s14;s15;s6s13;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;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;3.467,1.995,0;2.6025,2.4976,0;4.8301,5.3944,0;3.8301,7.1264,0;1.735,2.0001,0;2.5981,5.2604,0;.866,4.2604,0;4.3301,6.2604,0;1.7321,4.7604,0;3.4641,5.7604,0;1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;4.3971,5.1444,0;5.2631,5.6444,0;5.0801,4.9614,0;4.2631,7.3764,0;3.3971,6.8764,0;3.5801,7.5594,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3481,5.6934,0;2.8481,4.8274,0;.616,4.6934,0;1.116,3.8274,0;4.7631,6.5104,0;1.9821,4.3274,0;3.2141,6.1934,0;1.482,6.0594,0;3.7141,5.3274,0;
Duplicates	DB00866_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00866_s0_p7.sdf