CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7493_m1 (3343)

Formula C₁₉H₁₅NO₇

MW 369.33

InChIKey RQTOOFIXOKYGAN-RGGCOBKZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 2.4767

PSA 126.81

MR 98.8176

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.58258

PM7_Total_Energy_ev -4791.62845

PM7_Electronic_Energy_ev -36236.93997

PM7_Dipole_Debye 5.21171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.645

PM7_LUMO_Energy_ev 4.232

PM7_COSMO_Area_square_ang 349.83

PM7_COSMO_Volue_cubic_ang 410.38

PM7_Electron_Affinity_ev -4.232

PM7_Ionization_Energy_ev 3.645

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev 0.2935

PM7_Electronigativity_ev -0.2935

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 0.010935921035927384

OPENEYE_Name 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylate

SMILES c1c2c(c(c3c1c(=O)cc(o3)C(=O)[O-])CCC)n(c(cc2=O)C(=O)[O-])CC

Canonical_SMILES CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O

InChI 1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2/fC19H15NO7/q-2

InChI_3D 1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,23,24,21,25,22,26,27/E:(23,24)(25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNO-O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;s3s8;d7;d8;s11;s12;;;s4;s15s17;s16;s5s11s19;s13;s14;d9;d10;d13;d14;s6s12;s1;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6095,-.5113,0;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;3.483,.9962,0;;5.2271,-.0235,0;.8634,-.5044,0;4.3478,-.5228,0;.0049,1.0056,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6066,5.2528,0;.8812,3.5068,0;2.6086,3.2528,0;2.6076,4.2528,0;.8775,2.5068,0;.8737,1.5068,0;-1.7271,1.0101,0;6.1058,2.4837,0;.855,-1.5044,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1066,5.2523,0;3.1066,5.2533,0;2.6061,5.7528,0;.3812,3.5087,0;1.3812,3.5049,0;.8831,4.0068,0;2.1086,3.2523,0;3.1086,3.2533,0;3.1076,4.2533,0;2.1076,4.2523,0;1.3775,2.5049,0;.3775,2.5087,0;

Duplicates ChEBI7493_m1;ChEBI51029;ChEBI51030_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.sdf

Formula	C₁₉H₁₅NO₇
MW	369.33
InChIKey	RQTOOFIXOKYGAN-RGGCOBKZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	2.4767
PSA	126.81
MR	98.8176
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.58258
PM7_Total_Energy_ev	-4791.62845
PM7_Electronic_Energy_ev	-36236.93997
PM7_Dipole_Debye	5.21171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.645
PM7_LUMO_Energy_ev	4.232
PM7_COSMO_Area_square_ang	349.83
PM7_COSMO_Volue_cubic_ang	410.38
PM7_Electron_Affinity_ev	-4.232
PM7_Ionization_Energy_ev	3.645
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	0.2935
PM7_Electronigativity_ev	-0.2935
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	0.010935921035927384
OPENEYE_Name	9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylate
SMILES	c1c2c(c(c3c1c(=O)cc(o3)C(=O)[O-])CCC)n(c(cc2=O)C(=O)[O-])CC
Canonical_SMILES	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
InChI	1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2/fC19H15NO7/q-2
InChI_3D	1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,23,24,21,25,22,26,27/E:(23,24)(25,26)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNO-O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;s3s8;d7;d8;s11;s12;;;s4;s15s17;s16;s5s11s19;s13;s14;d9;d10;d13;d14;s6s12;s1;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6095,-.5113,0;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;3.483,.9962,0;;5.2271,-.0235,0;.8634,-.5044,0;4.3478,-.5228,0;.0049,1.0056,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6066,5.2528,0;.8812,3.5068,0;2.6086,3.2528,0;2.6076,4.2528,0;.8775,2.5068,0;.8737,1.5068,0;-1.7271,1.0101,0;6.1058,2.4837,0;.855,-1.5044,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1066,5.2523,0;3.1066,5.2533,0;2.6061,5.7528,0;.3812,3.5087,0;1.3812,3.5049,0;.8831,4.0068,0;2.1086,3.2523,0;3.1086,3.2533,0;3.1076,4.2533,0;2.1076,4.2523,0;1.3775,2.5049,0;.3775,2.5087,0;
Duplicates	ChEBI7493_m1;ChEBI51029;ChEBI51030_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7493_m1.sdf