CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2685_s0_p0 (760)

Formula C₁₈H₂₉NO₃

MW 307.43

InChIKey ORXLOAFNULMXBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.6737

PSA 49.77

MR 89.3678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.63399

PM7_Total_Energy_ev -3674.8471

PM7_Electronic_Energy_ev -29127.99632

PM7_Dipole_Debye 2.01888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 359.6

PM7_COSMO_Volue_cubic_ang 423.32

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.2715

PM7_Electronigativity_ev 4.2715

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.1559390582535745

OPENEYE_Name [3-(diethylamino)-2,2-dimethyl-propyl] (2~{R})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OCC(C)(C)CN(CC)CC)CO

Canonical_SMILES OC[C@@H](c1ccccc1)C(=O)OCC(CN(CC)CC)(C)C

InChI 1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3

InChI_3D 1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,5,15,14,16,6,17,7,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;;;;s6s7s15;s10s11s14s16;s12s13s14;d7;s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.0104,0;1.7679,-.8556,0;5.2321,-.8556,0;4.5,2.1444,0;3.5,3.1444,0;2.634,-.3556,0;4.366,-.3556,0;3.5,1.1444,0;-1,3.0104,0;2.5,2.1444,0;0,3.0104,0;3.5,2.1444,0;3.5,.1444,0;1.5,3.8764,0;-2,3.0104,0;1.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5179,-.4226,0;2.018,-1.2886,0;1.3349,-1.1056,0;4.9821,-1.2886,0;5.4821,-.4226,0;5.6651,-1.1056,0;4.5,2.6444,0;4.5,1.6444,0;5,2.1444,0;4,3.1444,0;3,3.1444,0;3.5,3.6444,0;2.384,.0774,0;2.884,-.7886,0;4.616,.0774,0;4.116,-.7886,0;3,1.1444,0;4,1.1444,0;-1,3.5104,0;-1,2.5104,0;2.5,2.6444,0;2.5,1.6444,0;0,3.5104,0;-2.25,3.4434,0;

Duplicates ChEBI2685_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.sdf

Formula	C₁₈H₂₉NO₃
MW	307.43
InChIKey	ORXLOAFNULMXBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.6737
PSA	49.77
MR	89.3678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.63399
PM7_Total_Energy_ev	-3674.8471
PM7_Electronic_Energy_ev	-29127.99632
PM7_Dipole_Debye	2.01888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	359.6
PM7_COSMO_Volue_cubic_ang	423.32
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.2715
PM7_Electronigativity_ev	4.2715
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.1559390582535745
OPENEYE_Name	[3-(diethylamino)-2,2-dimethyl-propyl] (2~{R})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OCC(C)(C)CN(CC)CC)CO
Canonical_SMILES	OC[C@@H](c1ccccc1)C(=O)OCC(CN(CC)CC)(C)C
InChI	1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3
InChI_3D	1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,5,15,14,16,6,17,7,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;;;;s6s7s15;s10s11s14s16;s12s13s14;d7;s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.0104,0;1.7679,-.8556,0;5.2321,-.8556,0;4.5,2.1444,0;3.5,3.1444,0;2.634,-.3556,0;4.366,-.3556,0;3.5,1.1444,0;-1,3.0104,0;2.5,2.1444,0;0,3.0104,0;3.5,2.1444,0;3.5,.1444,0;1.5,3.8764,0;-2,3.0104,0;1.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5179,-.4226,0;2.018,-1.2886,0;1.3349,-1.1056,0;4.9821,-1.2886,0;5.4821,-.4226,0;5.6651,-1.1056,0;4.5,2.6444,0;4.5,1.6444,0;5,2.1444,0;4,3.1444,0;3,3.1444,0;3.5,3.6444,0;2.384,.0774,0;2.884,-.7886,0;4.616,.0774,0;4.116,-.7886,0;3,1.1444,0;4,1.1444,0;-1,3.5104,0;-1,2.5104,0;2.5,2.6444,0;2.5,1.6444,0;0,3.5104,0;-2.25,3.4434,0;
Duplicates	ChEBI2685_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p0.sdf