CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31321_m2_s0_p0 (9304)

Formula C₁₄H₂₀N₂O₂

MW 248.32

InChIKey VCVQSRCYSKKPBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.07698

PSA 65.28

MR 70.4925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.14988

PM7_Total_Energy_ev -2951.81268

PM7_Electronic_Energy_ev -20653.79858

PM7_Dipole_Debye 4.93909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 289.81

PM7_COSMO_Volue_cubic_ang 333.61

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.7915129582068645

OPENEYE_Name 2-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]benzonitrile

SMILES C(#N)c1ccccc1OCC(CNC(C)(C)C)O

Canonical_SMILES N#Cc1ccccc1OC[C@@H](CNC(C)(C)C)O

InChI 1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3

InChI_3D 1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,2,3,4,5,1,11,12,6,13,7,14,15,16,17,18/E:(1,2,3)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;;;;;s11s12;s8s9s10;t1;s11s14;s13;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;4.4641,6.0104,0;2.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;2.6025,2.4976,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;4.4641,6.5104,0;4.4641,5.5104,0;4.9641,6.0104,0;2.4641,5.5104,0;2.4641,6.5104,0;1.9641,6.0104,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.8971,4.7604,0;.7321,4.8764,0;

Duplicates ChEBI31321_m2_s0_p0;ChEBI135012_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.sdf

Formula	C₁₄H₂₀N₂O₂
MW	248.32
InChIKey	VCVQSRCYSKKPBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.07698
PSA	65.28
MR	70.4925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.14988
PM7_Total_Energy_ev	-2951.81268
PM7_Electronic_Energy_ev	-20653.79858
PM7_Dipole_Debye	4.93909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	289.81
PM7_COSMO_Volue_cubic_ang	333.61
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.7915129582068645
OPENEYE_Name	2-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]benzonitrile
SMILES	C(#N)c1ccccc1OCC(CNC(C)(C)C)O
Canonical_SMILES	N#Cc1ccccc1OC[C@@H](CNC(C)(C)C)O
InChI	1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
InChI_3D	1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,2,3,4,5,1,11,12,6,13,7,14,15,16,17,18/E:(1,2,3)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;;;;;s11s12;s8s9s10;t1;s11s14;s13;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;4.4641,6.0104,0;2.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;2.6025,2.4976,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;4.4641,6.5104,0;4.4641,5.5104,0;4.9641,6.0104,0;2.4641,5.5104,0;2.4641,6.5104,0;1.9641,6.0104,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.8971,4.7604,0;.7321,4.8764,0;
Duplicates	ChEBI31321_m2_s0_p0;ChEBI135012_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p0.sdf