CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18198_p0 (6886)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey OIUJHGOLFKDBSU-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.5783

PSA 109.85

MR 53.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.35981

PM7_Total_Energy_ev -3038.17606

PM7_Electronic_Energy_ev -17418.15002

PM7_Dipole_Debye 0.83167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 237.66

PM7_COSMO_Volue_cubic_ang 254.3

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 3.310310337983441

OPENEYE_Name (3~{R},4~{R})-4-amino-3-(1-carboxyvinyloxy)cyclohexa-1,5-diene-1-carboxylic acid

SMILES C1=CC(C(C=C1C(=O)O)OC(=C)C(=O)O)N

Canonical_SMILES N[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O

InChI 1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

AuxInfo 1/1/N:5,1,2,3,7,4,9,10,8,6,11,13,15,12,14,16/E:(12,13)(14,15)/F:5,1,2,3,7,4,9,10,8,6,11,15,13,14,12,16/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;;s4;d5;s7;s2;s3s9;s9;d6;d8;s6;s8;s7s10;s1;s2;s3;s5;s5;s9;s10;s11;s11;s14;s15;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;3.706,1.3447,0;-.8675,1.5026,0;3.0662,2.1133,0;3.4119,3.0517,0;1.735,0,0;1.735,1.0052,0;2.0752,-.9404,0;-.8704,2.5026,0;2.7721,3.8202,0;-1.732,1.0001,0;4.3974,3.2214,0;2.0807,1.9435,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;3.5331,.8756,0;4.1987,1.4296,0;2.2275,.0863,0;2.2272,.9174,0;2.5674,-1.0281,0;1.7531,-1.3228,0;-2.1658,1.2488,0;4.5703,3.6906,0;

Duplicates ChEBI18198_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	OIUJHGOLFKDBSU-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.5783
PSA	109.85
MR	53.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.35981
PM7_Total_Energy_ev	-3038.17606
PM7_Electronic_Energy_ev	-17418.15002
PM7_Dipole_Debye	0.83167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	237.66
PM7_COSMO_Volue_cubic_ang	254.3
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	3.310310337983441
OPENEYE_Name	(3~{R},4~{R})-4-amino-3-(1-carboxyvinyloxy)cyclohexa-1,5-diene-1-carboxylic acid
SMILES	C1=CC(C(C=C1C(=O)O)OC(=C)C(=O)O)N
Canonical_SMILES	N[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O
InChI	1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
AuxInfo	1/1/N:5,1,2,3,7,4,9,10,8,6,11,13,15,12,14,16/E:(12,13)(14,15)/F:5,1,2,3,7,4,9,10,8,6,11,15,13,14,12,16/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;;s4;d5;s7;s2;s3s9;s9;d6;d8;s6;s8;s7s10;s1;s2;s3;s5;s5;s9;s10;s11;s11;s14;s15;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;3.706,1.3447,0;-.8675,1.5026,0;3.0662,2.1133,0;3.4119,3.0517,0;1.735,0,0;1.735,1.0052,0;2.0752,-.9404,0;-.8704,2.5026,0;2.7721,3.8202,0;-1.732,1.0001,0;4.3974,3.2214,0;2.0807,1.9435,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;3.5331,.8756,0;4.1987,1.4296,0;2.2275,.0863,0;2.2272,.9174,0;2.5674,-1.0281,0;1.7531,-1.3228,0;-2.1658,1.2488,0;4.5703,3.6906,0;
Duplicates	ChEBI18198_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p0.sdf