CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01580_s0_p7 (1807)

Formula C₁₅H₂₄NO₃

MW 266.36

InChIKey CEMAWMOMDPGJMB-STUVADSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 0.9629

PSA 55.3

MR 77.8222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.57723

PM7_Total_Energy_ev -3231.15661

PM7_Electronic_Energy_ev -24620.00242

PM7_Dipole_Debye 7.24278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -3.273

PM7_COSMO_Area_square_ang 298.29

PM7_COSMO_Volue_cubic_ang 359.91

PM7_Electron_Affinity_ev 3.273

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -7.827

PM7_Electronigativity_ev 7.827

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 6.72616699604743

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

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

Canonical_SMILES C=CCOc1ccccc1OC[C@H](C[NH2+]C(C)C)O

InChI 1/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/p+1/fC15H24NO3/h16H/q+1

InChI_3D 1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:7,9,10,8,1,2,3,4,11,12,13,14,15,5,6,16,17,18,19/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s8;;;s9s10;s12s13;s12s14;s15;s5s11;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;4.3316,1.4925,0;3.4641,.995,0;-3.8301,6.3764,0;-4.8301,4.6444,0;2.5995,1.4976,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7639,1.2412,0;4.3331,1.9925,0;3.4626,.495,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-5.2631,4.8944,0;-4.3971,4.3944,0;-5.0801,4.2114,0;2.8508,1.9299,0;2.3483,1.0653,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-1.4821,5.3094,0;-3.2141,5.4434,0;

Duplicates DB01580_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.sdf

Formula	C₁₅H₂₄NO₃
MW	266.36
InChIKey	CEMAWMOMDPGJMB-STUVADSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	0.9629
PSA	55.3
MR	77.8222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.57723
PM7_Total_Energy_ev	-3231.15661
PM7_Electronic_Energy_ev	-24620.00242
PM7_Dipole_Debye	7.24278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-3.273
PM7_COSMO_Area_square_ang	298.29
PM7_COSMO_Volue_cubic_ang	359.91
PM7_Electron_Affinity_ev	3.273
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-7.827
PM7_Electronigativity_ev	7.827
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	6.72616699604743
OPENEYE_Name	[(2~{S})-3-(2-allyloxyphenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc(c(c1)OCC=C)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	C=CCOc1ccccc1OC[C@H](C[NH2+]C(C)C)O
InChI	1/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/p+1/fC15H24NO3/h16H/q+1
InChI_3D	1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:7,9,10,8,1,2,3,4,11,12,13,14,15,5,6,16,17,18,19/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s8;;;s9s10;s12s13;s12s14;s15;s5s11;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;4.3316,1.4925,0;3.4641,.995,0;-3.8301,6.3764,0;-4.8301,4.6444,0;2.5995,1.4976,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7639,1.2412,0;4.3331,1.9925,0;3.4626,.495,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;-5.2631,4.8944,0;-4.3971,4.3944,0;-5.0801,4.2114,0;2.8508,1.9299,0;2.3483,1.0653,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-1.4821,5.3094,0;-3.2141,5.4434,0;
Duplicates	DB01580_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p7.sdf