CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192013_t0 (105712)

Formula C₁₉H₁₅NO₇

MW 369.33

InChIKey SUHPKJKJROTWOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 3.638

PSA 137.4

MR 97.8455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.45606

PM7_Total_Energy_ev -4785.89505

PM7_Electronic_Energy_ev -35562.87048

PM7_Dipole_Debye 10.61853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 355.6

PM7_COSMO_Volue_cubic_ang 406.48

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -5.7505

PM7_Electronigativity_ev 5.7505

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 4.102251612703139

OPENEYE_Name 4,6-dihydroxy-3-[(1~{S})-1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one

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

InChI_3D 1S/C19H16NO7/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,(H,25,26)/t14-/m0/s1

AuxInfo 1/0/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)/CRV:20.5/rA:42cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;d13;s14;;s16;s16;s9s14s18;s10;s20;d15;d16;d20;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s26;s27;/rC:6.4969,-2.7617,0;7.3684,-1.2615,0;7.3661,-3.2666,0;8.2376,-1.7664,0;.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;5.9939,.8467,0;5.4962,1.7141,0;5.4916,-.018,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.1029,-4.2739,0;4.3446,1.5014,0;6.9939,.844,0;9.9729,-2.7762,0;2.6052,1.5109,0;-.8653,-.5013,0;2.5998,-1.5032,0;6.0629,-3.0099,0;7.369,-.7615,0;7.3633,-3.7666,0;8.6706,-1.5163,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.0626,1.4652,0;5.9299,1.9629,0;5.2474,2.1478,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;-.8646,-1.0013,0;3.0322,-1.7544,0;

Duplicates ChEBI192013_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.sdf

Formula	C₁₉H₁₅NO₇
MW	369.33
InChIKey	SUHPKJKJROTWOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	3.638
PSA	137.4
MR	97.8455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.45606
PM7_Total_Energy_ev	-4785.89505
PM7_Electronic_Energy_ev	-35562.87048
PM7_Dipole_Debye	10.61853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	355.6
PM7_COSMO_Volue_cubic_ang	406.48
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-5.7505
PM7_Electronigativity_ev	5.7505
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	4.102251612703139
OPENEYE_Name	4,6-dihydroxy-3-[(1~{S})-1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one
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
InChI_3D	1S/C19H16NO7/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,(H,25,26)/t14-/m0/s1
AuxInfo	1/0/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)/CRV:20.5/rA:42cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;d13;s14;;s16;s16;s9s14s18;s10;s20;d15;d16;d20;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s26;s27;/rC:6.4969,-2.7617,0;7.3684,-1.2615,0;7.3661,-3.2666,0;8.2376,-1.7664,0;.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;5.9939,.8467,0;5.4962,1.7141,0;5.4916,-.018,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.1029,-4.2739,0;4.3446,1.5014,0;6.9939,.844,0;9.9729,-2.7762,0;2.6052,1.5109,0;-.8653,-.5013,0;2.5998,-1.5032,0;6.0629,-3.0099,0;7.369,-.7615,0;7.3633,-3.7666,0;8.6706,-1.5163,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.0626,1.4652,0;5.9299,1.9629,0;5.2474,2.1478,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;-.8646,-1.0013,0;3.0322,-1.7544,0;
Duplicates	ChEBI192013_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192013_t0.sdf