CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48280_p7 (13923)

Formula C₁₄H₂₁N₂O₂

MW 249.33

InChIKey JZQKKSLKJUAGIC-REYDCEDPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 0.8794

PSA 61.86

MR 74.0469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.33352

PM7_Total_Energy_ev -2959.2593

PM7_Electronic_Energy_ev -21450.10461

PM7_Dipole_Debye 9.13825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 278.43

PM7_COSMO_Volue_cubic_ang 322.03

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.117960536700868

OPENEYE_Name [(2~{R})-2-hydroxy-3-(1~{H}-indol-4-yloxy)propyl]-isopropyl-ammonium

SMILES c1cc2c(cc[nH]2)c(c1)OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@@H](COc1cccc2c1cc[nH]2)C[NH2+]C(C)C

InChI 1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1/fC14H21N2O2/h16H/q+1

InChI_3D 1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,11,12,13,14,6,7,8,15,16,17,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;;;s9s10;s11s12;s5s7;s11s13;s14;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s16;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.464,-3.9955,0;-.8651,-2.4969,0;2.6938,1.3169,0;-2.5977,-3.496,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-2.5313,-4.6121,0;-3.3975,-5.1116,0;-2.7146,-5.295,0;-3.5304,-2.8795,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.8971,-4.2453,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.8474,-3.0629,0;-.6158,-3.7961,0;-2.3479,-3.9291,0;

Duplicates ChEBI48280_p7;ChEBI48281_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.sdf

Formula	C₁₄H₂₁N₂O₂
MW	249.33
InChIKey	JZQKKSLKJUAGIC-REYDCEDPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	0.8794
PSA	61.86
MR	74.0469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.33352
PM7_Total_Energy_ev	-2959.2593
PM7_Electronic_Energy_ev	-21450.10461
PM7_Dipole_Debye	9.13825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	278.43
PM7_COSMO_Volue_cubic_ang	322.03
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.117960536700868
OPENEYE_Name	[(2~{R})-2-hydroxy-3-(1~{H}-indol-4-yloxy)propyl]-isopropyl-ammonium
SMILES	c1cc2c(cc[nH]2)c(c1)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cc[nH]2)C[NH2+]C(C)C
InChI	1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1/fC14H21N2O2/h16H/q+1
InChI_3D	1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,11,12,13,14,6,7,8,15,16,17,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;;;s9s10;s11s12;s5s7;s11s13;s14;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s16;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.464,-3.9955,0;-.8651,-2.4969,0;2.6938,1.3169,0;-2.5977,-3.496,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-2.5313,-4.6121,0;-3.3975,-5.1116,0;-2.7146,-5.295,0;-3.5304,-2.8795,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.8971,-4.2453,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.8474,-3.0629,0;-.6158,-3.7961,0;-2.3479,-3.9291,0;
Duplicates	ChEBI48280_p7;ChEBI48281_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p7.sdf