CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31191_m1_s0_p0 (9186)

Formula C₁₅H₂₃NO₂

MW 249.35

InChIKey PAZJSJFMUHDSTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.5437

PSA 41.49

MR 75.0385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.84909

PM7_Total_Energy_ev -2928.74974

PM7_Electronic_Energy_ev -21140.05564

PM7_Dipole_Debye 3.92988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 301.22

PM7_COSMO_Volue_cubic_ang 345.81

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.1665

PM7_Electronigativity_ev 4.1665

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 1.9316481862690553

OPENEYE_Name (2~{R})-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol

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

Canonical_SMILES C=CCc1ccccc1OC[C@@H](CNC(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

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/t14-/m1/s1

AuxInfo 1/0/N:7,9,10,8,1,2,11,3,4,12,13,14,5,15,6,16,17,18/E:(2,3)/rA:41cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4641,6.0104,0;-2.4641,6.0104,0;1.735,2.0001,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-2.2321,3.1444,0;0,3.0104,0;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;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,6.5104,0;-2.4641,5.5104,0;-1.9641,6.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-3.8971,4.7604,0;-2.7321,3.1444,0;

Duplicates ChEBI31191_m1_s0_p0;ChEBI51211_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.sdf

Formula	C₁₅H₂₃NO₂
MW	249.35
InChIKey	PAZJSJFMUHDSTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.5437
PSA	41.49
MR	75.0385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.84909
PM7_Total_Energy_ev	-2928.74974
PM7_Electronic_Energy_ev	-21140.05564
PM7_Dipole_Debye	3.92988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	301.22
PM7_COSMO_Volue_cubic_ang	345.81
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.1665
PM7_Electronigativity_ev	4.1665
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	1.9316481862690553
OPENEYE_Name	(2~{R})-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol
SMILES	c1ccc(c(c1)CC=C)OCC(CNC(C)C)O
Canonical_SMILES	C=CCc1ccccc1OC[C@@H](CNC(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
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/t14-/m1/s1
AuxInfo	1/0/N:7,9,10,8,1,2,11,3,4,12,13,14,5,15,6,16,17,18/E:(2,3)/rA:41cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4641,6.0104,0;-2.4641,6.0104,0;1.735,2.0001,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-2.2321,3.1444,0;0,3.0104,0;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;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,6.5104,0;-2.4641,5.5104,0;-1.9641,6.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-3.8971,4.7604,0;-2.7321,3.1444,0;
Duplicates	ChEBI31191_m1_s0_p0;ChEBI51211_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31191_m1_s0_p0.sdf