CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48280_p0 (13922)

Formula C₁₄H₂₀N₂O₂

MW 248.32

InChIKey JZQKKSLKJUAGIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.2965

PSA 57.28

MR 72.7892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.56182

PM7_Total_Energy_ev -2951.65977

PM7_Electronic_Energy_ev -20627.44788

PM7_Dipole_Debye 3.6389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 285.38

PM7_COSMO_Volue_cubic_ang 322.43

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.124

PM7_Electronigativity_ev 4.124

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.0580077444336884

OPENEYE_Name (2~{R})-1-(1~{H}-indol-4-yloxy)-3-(isopropylamino)propan-2-ol

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

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

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/t11-/m1/s1

AuxInfo 1/0/N:9,10,1,2,3,4,5,11,12,13,14,6,7,8,15,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9639,-3.8613,0;-2.963,-2.1298,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.4634,-2.9955,0;-.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;-3.531,-4.1115,0;-4.3968,-3.6111,0;-4.2141,-4.2942,0;-2.5301,-2.38,0;-3.3959,-1.8796,0;-2.7128,-1.6969,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.8963,-2.7453,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.5979,-3.996,0;-.6158,-3.7961,0;

Duplicates ChEBI48280_p0;ChEBI48281_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.sdf

Formula	C₁₄H₂₀N₂O₂
MW	248.32
InChIKey	JZQKKSLKJUAGIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.2965
PSA	57.28
MR	72.7892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.56182
PM7_Total_Energy_ev	-2951.65977
PM7_Electronic_Energy_ev	-20627.44788
PM7_Dipole_Debye	3.6389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	285.38
PM7_COSMO_Volue_cubic_ang	322.43
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.124
PM7_Electronigativity_ev	4.124
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.0580077444336884
OPENEYE_Name	(2~{R})-1-(1~{H}-indol-4-yloxy)-3-(isopropylamino)propan-2-ol
SMILES	c1cc2c(cc[nH]2)c(c1)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cc[nH]2)CNC(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
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/t11-/m1/s1
AuxInfo	1/0/N:9,10,1,2,3,4,5,11,12,13,14,6,7,8,15,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9639,-3.8613,0;-2.963,-2.1298,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.4634,-2.9955,0;-.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;-3.531,-4.1115,0;-4.3968,-3.6111,0;-4.2141,-4.2942,0;-2.5301,-2.38,0;-3.3959,-1.8796,0;-2.7128,-1.6969,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.8963,-2.7453,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.5979,-3.996,0;-.6158,-3.7961,0;
Duplicates	ChEBI48280_p0;ChEBI48281_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48280_p0.sdf