CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49194 (14189)

Formula C₁₀H₉NO₅

MW 223.18

InChIKey GGCPIKCAFSGNKM-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.5253

PSA 109.85

MR 55.2095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.15412

PM7_Total_Energy_ev -3012.00054

PM7_Electronic_Energy_ev -16683.61591

PM7_Dipole_Debye 1.18547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 232.7

PM7_COSMO_Volue_cubic_ang 246.73

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.011336793396698

OPENEYE_Name 2-amino-3-(1-carboxyvinyloxy)benzoic acid

SMILES c1cc(c(c(c1)OC(=C)C(=O)O)N)C(=O)O

Canonical_SMILES C=C(C(=O)O)Oc1cccc(c1N)C(=O)O

InChI 1/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:7,1,2,3,9,4,6,5,10,8,11,13,15,12,14,16/E:(12,13)(14,15)/F:7,1,2,3,9,4,6,5,10,8,11,15,13,14,12,16/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;d7;s9;s5;d8;d10;s8;s10;s6s9;s1;s2;s3;s7;s7;s11;s11;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7321,3.7604,0;1.7328,-.0038,0;-.866,4.2604,0;-.866,5.2604,0;1.735,2.0001,0;1.7313,-1.0038,0;0,5.7604,0;2.5995,.495,0;-1.7321,5.7604,0;0,3.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,3.2604,0;-2.1651,4.0104,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;-1.7321,6.2604,0;

Duplicates ChEBI49194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.sdf

Formula	C₁₀H₉NO₅
MW	223.18
InChIKey	GGCPIKCAFSGNKM-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.5253
PSA	109.85
MR	55.2095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.15412
PM7_Total_Energy_ev	-3012.00054
PM7_Electronic_Energy_ev	-16683.61591
PM7_Dipole_Debye	1.18547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	232.7
PM7_COSMO_Volue_cubic_ang	246.73
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.011336793396698
OPENEYE_Name	2-amino-3-(1-carboxyvinyloxy)benzoic acid
SMILES	c1cc(c(c(c1)OC(=C)C(=O)O)N)C(=O)O
Canonical_SMILES	C=C(C(=O)O)Oc1cccc(c1N)C(=O)O
InChI	1/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:7,1,2,3,9,4,6,5,10,8,11,13,15,12,14,16/E:(12,13)(14,15)/F:7,1,2,3,9,4,6,5,10,8,11,15,13,14,12,16/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;d7;s9;s5;d8;d10;s8;s10;s6s9;s1;s2;s3;s7;s7;s11;s11;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7321,3.7604,0;1.7328,-.0038,0;-.866,4.2604,0;-.866,5.2604,0;1.735,2.0001,0;1.7313,-1.0038,0;0,5.7604,0;2.5995,.495,0;-1.7321,5.7604,0;0,3.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,3.2604,0;-2.1651,4.0104,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;-1.7321,6.2604,0;
Duplicates	ChEBI49194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49194.sdf