CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19602 (7150)

Formula C₁₁H₈O₆

MW 236.18

InChIKey NCSHNHYNPKPIAU-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.7573

PSA 111.9

MR 57.1011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.06657

PM7_Total_Energy_ev -3230.47302

PM7_Electronic_Energy_ev -17323.19563

PM7_Dipole_Debye 5.3693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 245.62

PM7_COSMO_Volue_cubic_ang 251.86

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -5.781

PM7_Electronigativity_ev 5.781

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 4.045020697167756

OPENEYE_Name 3-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]-2-hydroxy-benzoic acid

SMILES c1cc(c(c(c1)C(=O)O)O)C=CC(=O)C(=O)O

Canonical_SMILES O=C(C(=O)O)/C=C/c1cccc(c1O)C(=O)O

InChI 1/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,10,6,9,11,13,15,12,16,14,17/E:(14,15)(16,17)/F:1,2,3,7,8,4,5,10,6,9,11,13,15,16,12,17,14/rA:25nCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s5;s8;s10;d9;d10;d11;s6;s9;s11;s1;s2;s3;s7;s8;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;-3.467,1.995,0;-4.3316,1.4925,0;2.5995,1.4976,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;1.7379,3.0001,0;-5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-.433,3.2604,0;2.1717,3.2489,0;-5.6314,1.7386,0;

Duplicates ChEBI19602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.sdf

Formula	C₁₁H₈O₆
MW	236.18
InChIKey	NCSHNHYNPKPIAU-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.7573
PSA	111.9
MR	57.1011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.06657
PM7_Total_Energy_ev	-3230.47302
PM7_Electronic_Energy_ev	-17323.19563
PM7_Dipole_Debye	5.3693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	245.62
PM7_COSMO_Volue_cubic_ang	251.86
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-5.781
PM7_Electronigativity_ev	5.781
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	4.045020697167756
OPENEYE_Name	3-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)C(=O)O)O)C=CC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)/C=C/c1cccc(c1O)C(=O)O
InChI	1/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,10,6,9,11,13,15,12,16,14,17/E:(14,15)(16,17)/F:1,2,3,7,8,4,5,10,6,9,11,13,15,16,12,17,14/rA:25nCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s5;s8;s10;d9;d10;d11;s6;s9;s11;s1;s2;s3;s7;s8;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;-3.467,1.995,0;-4.3316,1.4925,0;2.5995,1.4976,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;1.7379,3.0001,0;-5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-.433,3.2604,0;2.1717,3.2489,0;-5.6314,1.7386,0;
Duplicates	ChEBI19602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19602.sdf