CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18198_p7 (6887)

Formula C₁₀H₁₀NO₅

MW 224.19

InChIKey OIUJHGOLFKDBSU-LEWSNWJFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP -0.8388

PSA 111.47

MR 55.2417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.48599

PM7_Total_Energy_ev -3025.76485

PM7_Electronic_Energy_ev -17155.62626

PM7_Dipole_Debye 12.28702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.486

PM7_LUMO_Energy_ev 2.258

PM7_COSMO_Area_square_ang 232.8

PM7_COSMO_Volue_cubic_ang 248.9

PM7_Electron_Affinity_ev -2.258

PM7_Ionization_Energy_ev 5.486

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -1.614

PM7_Electronigativity_ev 1.614

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 0.33638894628099175

OPENEYE_Name (3~{R},4~{R})-4-azaniumyl-3-(1-carboxylatovinyloxy)cyclohexa-1,5-diene-1-carboxylate

SMILES C1=CC(C(C=C1C(=O)[O-])OC(=C)C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][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)/p-1/fC10H10NO5/h11H/q-1

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)/p+1/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:m/E:m/rA:26cCCCCCCCCCCN+OOO-O-OHHHHHHHHHH/rB:d1;;s1d3;;s4;d5;s7;s2;s3s9;s9;d6;d8;s6;s8;s7s10;s1;s2;s3;s5;s5;s9;s10;s11;s11;s11;/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;2.3304,-1.6456,0;-.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;2.8005,-1.4755,0;1.8602,-1.8157,0;2.5005,-2.1158,0;

Duplicates ChEBI18198_p7;ChEBI35181_p7;ChEBI58406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.sdf

Formula	C₁₀H₁₀NO₅
MW	224.19
InChIKey	OIUJHGOLFKDBSU-LEWSNWJFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	-0.8388
PSA	111.47
MR	55.2417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.48599
PM7_Total_Energy_ev	-3025.76485
PM7_Electronic_Energy_ev	-17155.62626
PM7_Dipole_Debye	12.28702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.486
PM7_LUMO_Energy_ev	2.258
PM7_COSMO_Area_square_ang	232.8
PM7_COSMO_Volue_cubic_ang	248.9
PM7_Electron_Affinity_ev	-2.258
PM7_Ionization_Energy_ev	5.486
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-1.614
PM7_Electronigativity_ev	1.614
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	0.33638894628099175
OPENEYE_Name	(3~{R},4~{R})-4-azaniumyl-3-(1-carboxylatovinyloxy)cyclohexa-1,5-diene-1-carboxylate
SMILES	C1=CC(C(C=C1C(=O)[O-])OC(=C)C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][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)/p-1/fC10H10NO5/h11H/q-1
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)/p+1/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:m/E:m/rA:26cCCCCCCCCCCN+OOO-O-OHHHHHHHHHH/rB:d1;;s1d3;;s4;d5;s7;s2;s3s9;s9;d6;d8;s6;s8;s7s10;s1;s2;s3;s5;s5;s9;s10;s11;s11;s11;/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;2.3304,-1.6456,0;-.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;2.8005,-1.4755,0;1.8602,-1.8157,0;2.5005,-2.1158,0;
Duplicates	ChEBI18198_p7;ChEBI35181_p7;ChEBI58406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18198_p7.sdf