CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190048_s0_p7 (104146)

Formula C₁₄H₂₁N₂O₃

MW 265.33

InChIKey NTSUZWFKLYJXNI-YQXLCOOSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 0.0307

PSA 75.17

MR 77.4829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.0896

PM7_Total_Energy_ev -3255.15274

PM7_Electronic_Energy_ev -23254.9232

PM7_Dipole_Debye 13.68517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.607

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 297.15

PM7_COSMO_Volue_cubic_ang 335.47

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 11.607

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -7.687

PM7_Electronigativity_ev 7.687

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 7.536985841836735

OPENEYE_Name [(2~{S})-2-hydroxy-3-(2-oxoindolin-4-yl)oxy-propyl]-isopropyl-ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)CC(=O)N2

Canonical_SMILES O[C@@H](C[NH2+]C(C)C)COc1cccc2c1CC(=O)N2

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)/p+1/fC14H21N2O3/h15-16H/q+1

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)/p+1/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:40cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.4639,-3.9955,0;-.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;-3.3975,-5.1116,0;-2.5313,-4.6121,0;-2.7146,-5.295,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-3.5304,-2.8795,0;-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 ChEBI190048_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.sdf

Formula	C₁₄H₂₁N₂O₃
MW	265.33
InChIKey	NTSUZWFKLYJXNI-YQXLCOOSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	0.0307
PSA	75.17
MR	77.4829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.0896
PM7_Total_Energy_ev	-3255.15274
PM7_Electronic_Energy_ev	-23254.9232
PM7_Dipole_Debye	13.68517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.607
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	297.15
PM7_COSMO_Volue_cubic_ang	335.47
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	11.607
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-7.687
PM7_Electronigativity_ev	7.687
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	7.536985841836735
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(2-oxoindolin-4-yl)oxy-propyl]-isopropyl-ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)CC(=O)N2
Canonical_SMILES	O[C@@H](C[NH2+]C(C)C)COc1cccc2c1CC(=O)N2
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)/p+1/fC14H21N2O3/h15-16H/q+1
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)/p+1/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:40cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-3.4639,-3.9955,0;-.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;-3.3975,-5.1116,0;-2.5313,-4.6121,0;-2.7146,-5.295,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-3.5304,-2.8795,0;-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	ChEBI190048_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190048_s0_p7.sdf