CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50603 (14449)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey ROUWPHMRHBMAFE-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 1.1607

PSA 86.63

MR 53.0145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.46964

PM7_Total_Energy_ev -2744.52129

PM7_Electronic_Energy_ev -15527.32753

PM7_Dipole_Debye 3.52007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 224.12

PM7_COSMO_Volue_cubic_ang 243.11

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 2.4299875533428166

OPENEYE_Name (2~{S})-2-formamido-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC=O)O

Canonical_SMILES O=CN[C@H](C(=O)O)Cc1ccc(cc1)O

InChI 1/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,7,5,6,10,8,11,12,14,13,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,9,7,5,6,10,8,11,12,14,15,13/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8s9;s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s7;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-.866,-4.5,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-3.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI50603

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	ROUWPHMRHBMAFE-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	1.1607
PSA	86.63
MR	53.0145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.46964
PM7_Total_Energy_ev	-2744.52129
PM7_Electronic_Energy_ev	-15527.32753
PM7_Dipole_Debye	3.52007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	224.12
PM7_COSMO_Volue_cubic_ang	243.11
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	2.4299875533428166
OPENEYE_Name	(2~{S})-2-formamido-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC=O)O
Canonical_SMILES	O=CN[C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,7,5,6,10,8,11,12,14,13,15/E:(1,2)(3,4)(14,15)/F:1,2,3,4,9,7,5,6,10,8,11,12,14,15,13/E:(1,2)(3,4)/rA:26cCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8s9;s7s10;d7;d8;s6;s8;s1;s2;s3;s4;s7;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-.866,-4.5,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-3.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI50603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50603.sdf