CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01580_s0_p0 (1806)

Formula C₁₅H₂₃NO₃

MW 265.35

InChIKey CEMAWMOMDPGJMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.38

PSA 50.72

MR 76.5645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.65727

PM7_Total_Energy_ev -3223.73539

PM7_Electronic_Energy_ev -23573.02915

PM7_Dipole_Debye 3.46036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 309.34

PM7_COSMO_Volue_cubic_ang 357.9

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.1502620564149226

OPENEYE_Name (2~{S})-1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol

SMILES c1ccc(c(c1)OCC=C)OCC(CNC(C)C)O

Canonical_SMILES C=CCOc1ccccc1OC[C@H](CNC(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

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/t13-/m0/s1

AuxInfo 1/0/N:7,9,10,8,1,2,3,4,11,12,13,14,15,5,6,16,17,18,19/E:(2,3)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8301,5.3764,0;3.8301,3.6444,0;2.5995,1.4976,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;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;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;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;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.482,5.3094,0;

Duplicates DB01580_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.sdf

Formula	C₁₅H₂₃NO₃
MW	265.35
InChIKey	CEMAWMOMDPGJMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.38
PSA	50.72
MR	76.5645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.65727
PM7_Total_Energy_ev	-3223.73539
PM7_Electronic_Energy_ev	-23573.02915
PM7_Dipole_Debye	3.46036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	309.34
PM7_COSMO_Volue_cubic_ang	357.9
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.1502620564149226
OPENEYE_Name	(2~{S})-1-(2-allyloxyphenoxy)-3-(isopropylamino)propan-2-ol
SMILES	c1ccc(c(c1)OCC=C)OCC(CNC(C)C)O
Canonical_SMILES	C=CCOc1ccccc1OC[C@H](CNC(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
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/t13-/m0/s1
AuxInfo	1/0/N:7,9,10,8,1,2,3,4,11,12,13,14,15,5,6,16,17,18,19/E:(2,3)/rA:42cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8301,5.3764,0;3.8301,3.6444,0;2.5995,1.4976,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;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;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;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;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.482,5.3094,0;
Duplicates	DB01580_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01580_s0_p0.sdf