CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186074 (100636)

Formula C₁₆H₁₃NO₅

MW 299.28

InChIKey LLPIRWBXMYKFQM-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 1.42

logP 2.5209

PSA 106.86

MR 81.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.11836

PM7_Total_Energy_ev -3803.17593

PM7_Electronic_Energy_ev -24215.44549

PM7_Dipole_Debye 1.68237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 316.2

PM7_COSMO_Volue_cubic_ang 336.71

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.131512140795583

OPENEYE_Name 2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2ccc(c(c2)O)O

Canonical_SMILES O=C(Nc1ccccc1C(=O)O)/C=C/c1ccc(c(c1)O)O

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

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

AuxInfo 1/1/N:1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,17,20,21,19,18,22/E:(21,22)/F:1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,17,20,21,19,22,18/rA:35nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;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;-2.5974,6.5117,0;-.8675,1.5027,0;-2.6017,7.5117,0;-.8623,6.5143,0;-1.7321,6.0104,0;.8675,1.5027,0;0,2.0104,0;-1.7319,8.0156,0;-.8578,7.5194,0;-1.7321,5.0104,0;-.866,4.5104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;-1.7363,9.0155,0;.0075,8.0207,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,6.261,0;-1.3012,1.7514,0;-3.0355,7.7604,0;-.4296,6.2636,0;-2.1651,4.7604,0;-.433,4.7604,0;.433,3.2604,0;-2.1704,9.2636,0;.0068,8.5207,0;2.1717,3.2489,0;

Duplicates ChEBI186074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.sdf

Formula	C₁₆H₁₃NO₅
MW	299.28
InChIKey	LLPIRWBXMYKFQM-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	1.42
logP	2.5209
PSA	106.86
MR	81.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.11836
PM7_Total_Energy_ev	-3803.17593
PM7_Electronic_Energy_ev	-24215.44549
PM7_Dipole_Debye	1.68237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	316.2
PM7_COSMO_Volue_cubic_ang	336.71
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.131512140795583
OPENEYE_Name	2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2ccc(c(c2)O)O
Canonical_SMILES	O=C(Nc1ccccc1C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C16H13NO5/c18-13-7-5-10(9-14(13)19)6-8-15(20)17-12-4-2-1-3-11(12)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/f/h17,21H
InChI_3D	1S/C16H13NO5/c18-13-7-5-10(9-14(13)19)6-8-15(20)17-12-4-2-1-3-11(12)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-6+
AuxInfo	1/1/N:1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,17,20,21,19,18,22/E:(21,22)/F:1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,17,20,21,19,22,18/rA:35nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;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;-2.5974,6.5117,0;-.8675,1.5027,0;-2.6017,7.5117,0;-.8623,6.5143,0;-1.7321,6.0104,0;.8675,1.5027,0;0,2.0104,0;-1.7319,8.0156,0;-.8578,7.5194,0;-1.7321,5.0104,0;-.866,4.5104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;-1.7363,9.0155,0;.0075,8.0207,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,6.261,0;-1.3012,1.7514,0;-3.0355,7.7604,0;-.4296,6.2636,0;-2.1651,4.7604,0;-.433,4.7604,0;.433,3.2604,0;-2.1704,9.2636,0;.0068,8.5207,0;2.1717,3.2489,0;
Duplicates	ChEBI186074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186074.sdf