CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI995_p0_t0 (239)

Formula C₇H₇NO₅

MW 185.14

InChIKey KACPVQQHDVBVFC-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.8

logP -0.1762

PSA 117.69

MR 41.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.64634

PM7_Total_Energy_ev -2616.34337

PM7_Electronic_Energy_ev -13090.73552

PM7_Dipole_Debye 2.70785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 190.06

PM7_COSMO_Volue_cubic_ang 199.43

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.3227468981875683

OPENEYE_Name (~{Z})-2-amino-3-[(~{Z})-3-oxoprop-1-enyl]but-2-enedioic acid

SMILES C(=CC(=C(C(=O)O)N)C(=O)O)C=O

Canonical_SMILES O=C/C=CC(=C(/C(=O)O)N)C(=O)O

InChI 1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(10,11)(12,13)/F:1,2,3,4,5,6,7,8,9,12,10,13,11/rA:20nCCCCCCCNOOOOOHHHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;d3;d6;d7;s6;s7;s1;s2;s3;s8;s8;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-3.8971,0;.5,-3.4641,0;2,-2.5981,0;-2.5,-1.7321,0;

Duplicates ChEBI995_p0_t0;ChEBI19448_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.sdf

Formula	C₇H₇NO₅
MW	185.14
InChIKey	KACPVQQHDVBVFC-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.8
logP	-0.1762
PSA	117.69
MR	41.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.64634
PM7_Total_Energy_ev	-2616.34337
PM7_Electronic_Energy_ev	-13090.73552
PM7_Dipole_Debye	2.70785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	190.06
PM7_COSMO_Volue_cubic_ang	199.43
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.3227468981875683
OPENEYE_Name	(~{Z})-2-amino-3-[(~{Z})-3-oxoprop-1-enyl]but-2-enedioic acid
SMILES	C(=CC(=C(C(=O)O)N)C(=O)O)C=O
Canonical_SMILES	O=C/C=CC(=C(/C(=O)O)N)C(=O)O
InChI	1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(10,11)(12,13)/F:1,2,3,4,5,6,7,8,9,12,10,13,11/rA:20nCCCCCCCNOOOOOHHHHHHH/rB:w1;s1;s2;w4;s4;s5;s5;d3;d6;d7;s6;s7;s1;s2;s3;s8;s8;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-3.8971,0;.5,-3.4641,0;2,-2.5981,0;-2.5,-1.7321,0;
Duplicates	ChEBI995_p0_t0;ChEBI19448_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI995_p0_t0.sdf