CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31321_m2_s0_p7 (9305)

Formula C₁₄H₂₁N₂O₂

MW 249.33

InChIKey VCVQSRCYSKKPBA-REYDCEDPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 0.65988

PSA 69.86

MR 71.7502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.87575

PM7_Total_Energy_ev -2959.26104

PM7_Electronic_Energy_ev -21124.46667

PM7_Dipole_Debye 5.12486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.957

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 284.52

PM7_COSMO_Volue_cubic_ang 330.82

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 12.957

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -8.414

PM7_Electronigativity_ev 8.414

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 7.7917010785824345

OPENEYE_Name ~{tert}-butyl-[(2~{R})-3-(2-cyanophenoxy)-2-hydroxy-propyl]ammonium

SMILES C(#N)c1ccccc1OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES N#Cc1ccccc1OC[C@@H](C[NH2+]C(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/p+1/fC14H21N2O2/h16H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:8,9,10,2,3,4,5,1,11,12,6,13,7,14,15,16,17,18/E:(1,2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.7321,.5463,0;-2.366,.9123,0;-4.0981,1.9123,0;-2.2321,3.1444,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,1.4123,0;2.6025,2.4976,0;-2.7321,2.2783,0;-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;-3.299,.2963,0;-4.1651,.7963,0;-3.9821,.1133,0;-2.616,.4793,0;-2.116,1.3453,0;-1.933,.6623,0;-3.8481,2.3453,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-1.799,2.8944,0;-2.6651,3.3944,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-3.1651,2.5283,0;-1.4821,5.3094,0;-2.299,2.0283,0;

Duplicates ChEBI31321_m2_s0_p7;ChEBI135012_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.sdf

Formula	C₁₄H₂₁N₂O₂
MW	249.33
InChIKey	VCVQSRCYSKKPBA-REYDCEDPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	0.65988
PSA	69.86
MR	71.7502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.87575
PM7_Total_Energy_ev	-2959.26104
PM7_Electronic_Energy_ev	-21124.46667
PM7_Dipole_Debye	5.12486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.957
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	284.52
PM7_COSMO_Volue_cubic_ang	330.82
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	12.957
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-8.414
PM7_Electronigativity_ev	8.414
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	7.7917010785824345
OPENEYE_Name	~{tert}-butyl-[(2~{R})-3-(2-cyanophenoxy)-2-hydroxy-propyl]ammonium
SMILES	C(#N)c1ccccc1OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	N#Cc1ccccc1OC[C@@H](C[NH2+]C(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/p+1/fC14H21N2O2/h16H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:8,9,10,2,3,4,5,1,11,12,6,13,7,14,15,16,17,18/E:(1,2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.7321,.5463,0;-2.366,.9123,0;-4.0981,1.9123,0;-2.2321,3.1444,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,1.4123,0;2.6025,2.4976,0;-2.7321,2.2783,0;-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;-3.299,.2963,0;-4.1651,.7963,0;-3.9821,.1133,0;-2.616,.4793,0;-2.116,1.3453,0;-1.933,.6623,0;-3.8481,2.3453,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-1.799,2.8944,0;-2.6651,3.3944,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-3.1651,2.5283,0;-1.4821,5.3094,0;-2.299,2.0283,0;
Duplicates	ChEBI31321_m2_s0_p7;ChEBI135012_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31321_m2_s0_p7.sdf