CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2939 (925)

Formula C₁₆H₁₃NO₅

MW 299.28

InChIKey QGUMNWHANDITDB-CMNYYERHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.5209

PSA 106.86

MR 81.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.14441

PM7_Total_Energy_ev -3803.35278

PM7_Electronic_Energy_ev -24113.44959

PM7_Dipole_Debye 2.27551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 316.5

PM7_COSMO_Volue_cubic_ang 337

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.2274351685104192

OPENEYE_Name 5-hydroxy-2-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

SMILES c1cc(ccc1C=CC(=O)Nc2ccc(cc2C(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1C(=O)O)O

InChI 1/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/f/h17,21H

InChI_3D 1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+

AuxInfo 1/1/N:1,2,13,4,5,6,3,14,7,8,11,12,9,10,16,15,17,20,21,19,18,22/E:(1,2)(4,5)(21,22)/F:1,2,13,4,5,6,3,14,7,8,11,12,9,10,16,15,17,20,21,19,22,18/E:(1,2)(4,5)/rA:35nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;w13;s9;s14;s10s16;d15;d16;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-5.5027,0;2.5996,-5.5027,0;;2.5996,-4.4975,0;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;.866,-1.5,0;3.4649,-3.9962,0;.866,-2.5,0;1.7321,-3,0;3.4634,-2.9962,0;0,-3,0;0,3.0104,0;1.7321,-7.0104,0;4.3316,-4.495,0;-1.3001,.2469,0;1.3001,.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4308,-5.7514,0;3.0333,-5.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-2.75,0;-.433,3.2604,0;1.299,-7.2604,0;4.7642,-4.2444,0;

Duplicates ChEBI2939

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.sdf

Formula	C₁₆H₁₃NO₅
MW	299.28
InChIKey	QGUMNWHANDITDB-CMNYYERHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.5209
PSA	106.86
MR	81.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.14441
PM7_Total_Energy_ev	-3803.35278
PM7_Electronic_Energy_ev	-24113.44959
PM7_Dipole_Debye	2.27551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	316.5
PM7_COSMO_Volue_cubic_ang	337
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.2274351685104192
OPENEYE_Name	5-hydroxy-2-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILES	c1cc(ccc1C=CC(=O)Nc2ccc(cc2C(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1C(=O)O)O
InChI	1/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/f/h17,21H
InChI_3D	1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+
AuxInfo	1/1/N:1,2,13,4,5,6,3,14,7,8,11,12,9,10,16,15,17,20,21,19,18,22/E:(1,2)(4,5)(21,22)/F:1,2,13,4,5,6,3,14,7,8,11,12,9,10,16,15,17,20,21,19,22,18/E:(1,2)(4,5)/rA:35nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;w13;s9;s14;s10s16;d15;d16;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-5.5027,0;2.5996,-5.5027,0;;2.5996,-4.4975,0;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;.866,-1.5,0;3.4649,-3.9962,0;.866,-2.5,0;1.7321,-3,0;3.4634,-2.9962,0;0,-3,0;0,3.0104,0;1.7321,-7.0104,0;4.3316,-4.495,0;-1.3001,.2469,0;1.3001,.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4308,-5.7514,0;3.0333,-5.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-2.75,0;-.433,3.2604,0;1.299,-7.2604,0;4.7642,-4.2444,0;
Duplicates	ChEBI2939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2939.sdf