CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28736_p7 (8379)

Formula C₁₀H₁₃N₂O₃

MW 209.22

InChIKey CKAXPTWYSHDIBN-ZKTGVNNFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.4841

PSA 94.04

MR 57.3263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.65647

PM7_Total_Energy_ev -2655.07627

PM7_Electronic_Energy_ev -15308.29978

PM7_Dipole_Debye 24.73341

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -4.249

PM7_COSMO_Area_square_ang 237.66

PM7_COSMO_Volue_cubic_ang 242.42

PM7_Electron_Affinity_ev 4.249

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -7.794

PM7_Electronigativity_ev 7.794

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 8.567903526093088

OPENEYE_Name [3-(2-formamido-5-hydroxy-phenyl)-3-oxo-propyl]ammonium

SMILES c1cc(cc(c1NC=O)C(=O)CC[NH3+])O

Canonical_SMILES Oc1cc(C(=O)CC[NH3+])c(cc1)NC=O

InChI 1/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1/fC10H13N2O3/h11-12H/q+1

InChI_3D 1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1

AuxInfo 1/1/N:2,1,9,10,3,7,6,4,5,8,11,12,13,15,14/F:m/rA:28nCCCCCCCCCCN+NOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s8;s9;s10;s5s7;d7;d8;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s15;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;2.3818,-.3797,0;2.3803,-1.3797,0;2.3789,-2.3797,0;2.3774,-3.3797,0;0,-1,0;-1.7321,-1,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;1.8774,-3.379,0;2.8774,-3.3804,0;.433,-1.25,0;-.433,3.2604,0;2.3767,-3.8797,0;

Duplicates ChEBI28736_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.sdf

Formula	C₁₀H₁₃N₂O₃
MW	209.22
InChIKey	CKAXPTWYSHDIBN-ZKTGVNNFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.4841
PSA	94.04
MR	57.3263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.65647
PM7_Total_Energy_ev	-2655.07627
PM7_Electronic_Energy_ev	-15308.29978
PM7_Dipole_Debye	24.73341
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-4.249
PM7_COSMO_Area_square_ang	237.66
PM7_COSMO_Volue_cubic_ang	242.42
PM7_Electron_Affinity_ev	4.249
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-7.794
PM7_Electronigativity_ev	7.794
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	8.567903526093088
OPENEYE_Name	[3-(2-formamido-5-hydroxy-phenyl)-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1NC=O)C(=O)CC[NH3+])O
Canonical_SMILES	Oc1cc(C(=O)CC[NH3+])c(cc1)NC=O
InChI	1/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1/fC10H13N2O3/h11-12H/q+1
InChI_3D	1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1
AuxInfo	1/1/N:2,1,9,10,3,7,6,4,5,8,11,12,13,15,14/F:m/rA:28nCCCCCCCCCCN+NOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s8;s9;s10;s5s7;d7;d8;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s15;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;2.3818,-.3797,0;2.3803,-1.3797,0;2.3789,-2.3797,0;2.3774,-3.3797,0;0,-1,0;-1.7321,-1,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;1.8774,-3.379,0;2.8774,-3.3804,0;.433,-1.25,0;-.433,3.2604,0;2.3767,-3.8797,0;
Duplicates	ChEBI28736_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p7.sdf