CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180191_s0 (96094)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey UZRUFOMXLWRIQS-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP 0.1868

PSA 103.78

MR 49.1372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.22672

PM7_Total_Energy_ev -2621.6607

PM7_Electronic_Energy_ev -14029.73276

PM7_Dipole_Debye 4.65996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 218.87

PM7_COSMO_Volue_cubic_ang 227.75

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.410027701149425

OPENEYE_Name (2~{S})-3-(3,4-dihydroxyphenyl)-2-hydroxy-propanamide

SMILES c1cc(c(cc1CC(C(=O)N)O)O)O

Canonical_SMILES NC(=O)[C@H](Cc1ccc(c(c1)O)O)O

InChI 1/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)/f/h10H2

InChI_3D 1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,9,7,10,12,13,14,11/F:m/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s7;d7;s5;s6;s9;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;4.3309,-.0075,0;4.7628,-.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;2.3462,-1.8037,0;

Duplicates ChEBI180191_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	UZRUFOMXLWRIQS-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	0.1868
PSA	103.78
MR	49.1372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.22672
PM7_Total_Energy_ev	-2621.6607
PM7_Electronic_Energy_ev	-14029.73276
PM7_Dipole_Debye	4.65996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	218.87
PM7_COSMO_Volue_cubic_ang	227.75
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.410027701149425
OPENEYE_Name	(2~{S})-3-(3,4-dihydroxyphenyl)-2-hydroxy-propanamide
SMILES	c1cc(c(cc1CC(C(=O)N)O)O)O
Canonical_SMILES	NC(=O)[C@H](Cc1ccc(c(c1)O)O)O
InChI	1/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)/f/h10H2
InChI_3D	1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,9,7,10,12,13,14,11/F:m/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s7;d7;s5;s6;s9;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;4.3309,-.0075,0;4.7628,-.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;2.3462,-1.8037,0;
Duplicates	ChEBI180191_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180191_s0.sdf