CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6904_s0_p0 (3124)

Formula C₁₅H₂₅NO₃

MW 267.37

InChIKey IUBSYMUCCVWXPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.0041

PSA 50.72

MR 76.5975

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.43092

PM7_Total_Energy_ev -3251.38232

PM7_Electronic_Energy_ev -22793.42981

PM7_Dipole_Debye 3.79229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 329.37

PM7_COSMO_Volue_cubic_ang 359.62

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.041

PM7_Electronigativity_ev 4.041

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 1.8208832515611062

OPENEYE_Name (2~{R})-1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

SMILES c1cc(ccc1CCOC)OCC(CNC(C)C)O

Canonical_SMILES COCCc1ccc(cc1)OC[C@@H](CNC(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

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/t14-/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;-3,-1.75,0;0,-1.75,0;2.5981,4.5104,0;-1,-1.75,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;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;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;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;2.8481,4.0774,0;2.3481,4.9434,0;-1,-2.25,0;-1,-1.25,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates ChEBI6904_s0_p0;ChEBI6905_m2_s0_p0;ChEBI6905_m3_s0_p0;ChEBI6906_m2_s0_p0;ChEBI6906_m3_s0_p0;ChEBI94836_m1_s0_p0;ChEBI94836_m2_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.sdf

Formula	C₁₅H₂₅NO₃
MW	267.37
InChIKey	IUBSYMUCCVWXPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.0041
PSA	50.72
MR	76.5975
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.43092
PM7_Total_Energy_ev	-3251.38232
PM7_Electronic_Energy_ev	-22793.42981
PM7_Dipole_Debye	3.79229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	329.37
PM7_COSMO_Volue_cubic_ang	359.62
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.041
PM7_Electronigativity_ev	4.041
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	1.8208832515611062
OPENEYE_Name	(2~{R})-1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILES	c1cc(ccc1CCOC)OCC(CNC(C)C)O
Canonical_SMILES	COCCc1ccc(cc1)OC[C@@H](CNC(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
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/t14-/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;-3,-1.75,0;0,-1.75,0;2.5981,4.5104,0;-1,-1.75,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;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;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;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;2.8481,4.0774,0;2.3481,4.9434,0;-1,-2.25,0;-1,-1.25,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	ChEBI6904_s0_p0;ChEBI6905_m2_s0_p0;ChEBI6905_m3_s0_p0;ChEBI6906_m2_s0_p0;ChEBI6906_m3_s0_p0;ChEBI94836_m1_s0_p0;ChEBI94836_m2_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6904_s0_p0.sdf