CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178134_s0_p0 (94291)

Formula C₉H₉NO₄

MW 195.17

InChIKey VTMJKPGFERYGJF-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP 1.1695

PSA 100.62

MR 47.6535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.569

PM7_Total_Energy_ev -2594.65528

PM7_Electronic_Energy_ev -13492.40822

PM7_Dipole_Debye 1.02325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 213.41

PM7_COSMO_Volue_cubic_ang 221.69

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -5.724

PM7_Electronigativity_ev 5.724

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 3.6251577782695286

OPENEYE_Name 4-[(~{S})-amino(carboxy)methyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C(=O)O)N

Canonical_SMILES N[C@@H](c1ccc(cc1)C(=O)O)C(=O)O

InChI 1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,9,7,8,10,11,13,12,14/E:(1,2)(3,4)(11,12)(13,14)/F:3,4,1,2,6,5,9,7,8,10,13,11,14,12/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;d7;d8;s7;s8;s1;s2;s3;s4;s9;s10;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;-.866,-1.5,0;.866,5.2604,0;.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;.866,-2,0;-.866,5.7604,0;

Duplicates ChEBI178134_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	VTMJKPGFERYGJF-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	1.1695
PSA	100.62
MR	47.6535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.569
PM7_Total_Energy_ev	-2594.65528
PM7_Electronic_Energy_ev	-13492.40822
PM7_Dipole_Debye	1.02325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	213.41
PM7_COSMO_Volue_cubic_ang	221.69
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-5.724
PM7_Electronigativity_ev	5.724
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	3.6251577782695286
OPENEYE_Name	4-[(~{S})-amino(carboxy)methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C(=O)O)N
Canonical_SMILES	N[C@@H](c1ccc(cc1)C(=O)O)C(=O)O
InChI	1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,9,7,8,10,11,13,12,14/E:(1,2)(3,4)(11,12)(13,14)/F:3,4,1,2,6,5,9,7,8,10,13,11,14,12/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;d7;d8;s7;s8;s1;s2;s3;s4;s9;s10;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;-.866,-1.5,0;.866,5.2604,0;.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;.866,-2,0;-.866,5.7604,0;
Duplicates	ChEBI178134_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178134_s0_p0.sdf