CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192013_t1 (105713)

Formula C₁₉H₁₄NO₇

MW 368.32

InChIKey SUHPKJKJROTWOQ-UIYQOJEBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.7466

PSA 133.56

MR 99.426

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.27738

PM7_Total_Energy_ev -4775.34999

PM7_Electronic_Energy_ev -35089.75709

PM7_Dipole_Debye 4.46598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.329

PM7_LUMO_Energy_ev 1.452

PM7_COSMO_Area_square_ang 352.72

PM7_COSMO_Volue_cubic_ang 403.08

PM7_Electron_Affinity_ev -1.452

PM7_Ionization_Energy_ev 5.329

PM7_Energy_Gap_ev 6.781

PM7_Global_Hardness_ev 3.3905

PM7_Global_Softness_ev 0.2949417490045716

PM7_Chemical_Potential_ev -1.9385

PM7_Electronigativity_ev 1.9385

PM7_Back_Donation_Energy_ev -0.847625

PM7_Electrophilicity_ev 0.5541634345966672

OPENEYE_Name 6-hydroxy-3-[(1~{S})-1-(4-nitrophenyl)-3-oxo-butyl]-2-oxo-chromen-4-olate

SMILES c1cc(ccc1C(c2c(c3cc(ccc3oc2=O)O)[O-])CC(=O)C)N(=O)=O

Canonical_SMILES CC(=O)C[C@H](c1c(=O)oc2c(c1O)cc(cc2)O)c1ccc(cc1)N(=O)=O

InChI 1/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3/p-1/fC19H14NO7/h23h/q-1

InChI_3D 1S/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3/t14-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,6,5,18,7,16,9,10,12,19,8,11,14,13,15,20,23,26,27,22,21,24,25/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOOOO-HHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;d13;s14;;s16;s16;s9s14s18;s10;d20;d15;d16;d20;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s26;/rC:7.3684,-1.2615,0;6.4969,-2.7617,0;8.2376,-1.7664,0;7.3661,-3.2666,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2409,-2.7716,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;4.4824,-3.4794,0;4.487,-1.7473,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.9729,-2.7762,0;4.3446,1.5014,0;2.9847,-2.6093,0;9.1029,-4.2739,0;2.6052,1.5109,0;-.8653,-.5013,0;2.5998,-1.5032,0;7.369,-.7615,0;6.0629,-3.0099,0;8.6706,-1.5163,0;7.3633,-3.7666,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;4.916,-3.2305,0;4.0487,-3.7282,0;4.7312,-3.9131,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;-.8646,-1.0013,0;

Duplicates ChEBI192013_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.sdf

Formula	C₁₉H₁₄NO₇
MW	368.32
InChIKey	SUHPKJKJROTWOQ-UIYQOJEBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.7466
PSA	133.56
MR	99.426
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.27738
PM7_Total_Energy_ev	-4775.34999
PM7_Electronic_Energy_ev	-35089.75709
PM7_Dipole_Debye	4.46598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.329
PM7_LUMO_Energy_ev	1.452
PM7_COSMO_Area_square_ang	352.72
PM7_COSMO_Volue_cubic_ang	403.08
PM7_Electron_Affinity_ev	-1.452
PM7_Ionization_Energy_ev	5.329
PM7_Energy_Gap_ev	6.781
PM7_Global_Hardness_ev	3.3905
PM7_Global_Softness_ev	0.2949417490045716
PM7_Chemical_Potential_ev	-1.9385
PM7_Electronigativity_ev	1.9385
PM7_Back_Donation_Energy_ev	-0.847625
PM7_Electrophilicity_ev	0.5541634345966672
OPENEYE_Name	6-hydroxy-3-[(1~{S})-1-(4-nitrophenyl)-3-oxo-butyl]-2-oxo-chromen-4-olate
SMILES	c1cc(ccc1C(c2c(c3cc(ccc3oc2=O)O)[O-])CC(=O)C)N(=O)=O
Canonical_SMILES	CC(=O)C[C@H](c1c(=O)oc2c(c1O)cc(cc2)O)c1ccc(cc1)N(=O)=O
InChI	1/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3/p-1/fC19H14NO7/h23h/q-1
InChI_3D	1S/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3/t14-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,6,5,18,7,16,9,10,12,19,8,11,14,13,15,20,23,26,27,22,21,24,25/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOOOO-HHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;d13;s14;;s16;s16;s9s14s18;s10;d20;d15;d16;d20;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s26;/rC:7.3684,-1.2615,0;6.4969,-2.7617,0;8.2376,-1.7664,0;7.3661,-3.2666,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2409,-2.7716,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;4.4824,-3.4794,0;4.487,-1.7473,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.9729,-2.7762,0;4.3446,1.5014,0;2.9847,-2.6093,0;9.1029,-4.2739,0;2.6052,1.5109,0;-.8653,-.5013,0;2.5998,-1.5032,0;7.369,-.7615,0;6.0629,-3.0099,0;8.6706,-1.5163,0;7.3633,-3.7666,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;4.916,-3.2305,0;4.0487,-3.7282,0;4.7312,-3.9131,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;-.8646,-1.0013,0;
Duplicates	ChEBI192013_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t1.sdf