CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190048_s0_p0 (104145)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey NTSUZWFKLYJXNI-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.4478

PSA 70.59

MR 76.2252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.97046

PM7_Total_Energy_ev -3247.87827

PM7_Electronic_Energy_ev -22642.34708

PM7_Dipole_Debye 5.40499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 297.29

PM7_COSMO_Volue_cubic_ang 333.41

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.2984899345889254

OPENEYE_Name 4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]indolin-2-one

SMILES c1cc2c(c(c1)OCC(CNC(C)C)O)CC(=O)N2

Canonical_SMILES O[C@H](COc1cccc2c1CC(=O)N2)CNC(C)C

InChI 1/C14H20N2O3/c1-9(2)15-7-10(17)8-19-13-5-3-4-12-11(13)6-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H20N2O3/c1-9(2)15-7-10(17)8-19-13-5-3-4-12-11(13)6-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)/t10-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,8,11,12,13,14,4,5,6,7,16,15,18,17,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;;;s9s10;s11s12;s5s7;s11s13;d7;s14;s6s12;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;/rC:0,1.0058,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;-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;4.2858,.5024,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;-4.3968,-3.6111,0;-3.531,-4.1115,0;-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 ChEBI190048_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	NTSUZWFKLYJXNI-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.4478
PSA	70.59
MR	76.2252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.97046
PM7_Total_Energy_ev	-3247.87827
PM7_Electronic_Energy_ev	-22642.34708
PM7_Dipole_Debye	5.40499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	297.29
PM7_COSMO_Volue_cubic_ang	333.41
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.2984899345889254
OPENEYE_Name	4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]indolin-2-one
SMILES	c1cc2c(c(c1)OCC(CNC(C)C)O)CC(=O)N2
Canonical_SMILES	O[C@H](COc1cccc2c1CC(=O)N2)CNC(C)C
InChI	1/C14H20N2O3/c1-9(2)15-7-10(17)8-19-13-5-3-4-12-11(13)6-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H20N2O3/c1-9(2)15-7-10(17)8-19-13-5-3-4-12-11(13)6-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)/t10-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,8,11,12,13,14,4,5,6,7,16,15,18,17,19/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;;;s9s10;s11s12;s5s7;s11s13;d7;s14;s6s12;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;/rC:0,1.0058,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;-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;4.2858,.5024,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;-4.3968,-3.6111,0;-3.531,-4.1115,0;-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	ChEBI190048_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p0.sdf