CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188686_p0 (102991)

Formula C₁₈H₁₆N₂O₆

MW 356.33

InChIKey RMPRGCBYQSAAAZ-WBIWAGAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP 2.8048

PSA 129.73

MR 95.5893

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.57079

PM7_Total_Energy_ev -4570.47995

PM7_Electronic_Energy_ev -34037.61745

PM7_Dipole_Debye 1.97193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 349.77

PM7_COSMO_Volue_cubic_ang 394.76

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 3.948191419024598

OPENEYE_Name 6-(methylamino)-4-oxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid

SMILES c1c2c(c(c3c1c(=O)cc(o3)C(=O)O)CCC)nc(cc2NC)C(=O)O

Canonical_SMILES CCCc1c2nc(cc(c2cc2c1oc(cc2=O)C(=O)O)NC)C(=O)O

InChI 1/C18H16N2O6/c1-3-4-8-15-9(11(19-2)6-12(20-15)17(22)23)5-10-13(21)7-14(18(24)25)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/f/h19,22,24H

InChI_3D 1S/C18H16N2O6/c1-3-4-8-15-9(11(19-2)6-12(20-15)17(22)23)5-10-13(21)7-14(18(24)25)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)

AuxInfo 1/1/N:15,16,18,17,1,2,10,5,3,4,7,9,11,12,6,8,13,14,20,19,21,22,25,23,26,24/E:(22,23)(24,25)/F:15,16,18,17,1,2,10,5,3,4,7,9,11,12,6,8,13,14,20,19,21,25,22,26,23,24/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;;s3d5;d2s3;d4s5;s2;;s4s10;d10;s9;s12;;;s5;s15s17;s6d9;s7s16;d11;d13;d14;s8s12;s13;s14;s1;s2;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s25;s26;/rC:2.6095,-.5113,0;;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;.8634,-.5044,0;3.483,.9962,0;.0049,1.0056,0;5.2271,-.0235,0;4.3478,-.5228,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6073,4.5028,0;1.7106,-2.7616,0;2.6093,2.5028,0;2.6083,3.5028,0;.8737,1.5068,0;.8488,-2.2543,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;-1.7271,1.0101,0;6.1058,2.4837,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1073,4.5023,0;3.1073,4.5033,0;2.6068,5.0028,0;1.9642,-2.3306,0;1.457,-3.1925,0;2.1415,-3.0152,0;2.1093,2.5023,0;3.1093,2.5033,0;3.1083,3.5033,0;2.1083,3.5023,0;.4137,-2.5007,0;-2.1595,1.2613,0;6.5402,2.7313,0;

Duplicates ChEBI188686_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.sdf

Formula	C₁₈H₁₆N₂O₆
MW	356.33
InChIKey	RMPRGCBYQSAAAZ-WBIWAGAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	2.8048
PSA	129.73
MR	95.5893
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.57079
PM7_Total_Energy_ev	-4570.47995
PM7_Electronic_Energy_ev	-34037.61745
PM7_Dipole_Debye	1.97193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	349.77
PM7_COSMO_Volue_cubic_ang	394.76
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	3.948191419024598
OPENEYE_Name	6-(methylamino)-4-oxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILES	c1c2c(c(c3c1c(=O)cc(o3)C(=O)O)CCC)nc(cc2NC)C(=O)O
Canonical_SMILES	CCCc1c2nc(cc(c2cc2c1oc(cc2=O)C(=O)O)NC)C(=O)O
InChI	1/C18H16N2O6/c1-3-4-8-15-9(11(19-2)6-12(20-15)17(22)23)5-10-13(21)7-14(18(24)25)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/f/h19,22,24H
InChI_3D	1S/C18H16N2O6/c1-3-4-8-15-9(11(19-2)6-12(20-15)17(22)23)5-10-13(21)7-14(18(24)25)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)
AuxInfo	1/1/N:15,16,18,17,1,2,10,5,3,4,7,9,11,12,6,8,13,14,20,19,21,22,25,23,26,24/E:(22,23)(24,25)/F:15,16,18,17,1,2,10,5,3,4,7,9,11,12,6,8,13,14,20,19,21,25,22,26,23,24/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;;s3d5;d2s3;d4s5;s2;;s4s10;d10;s9;s12;;;s5;s15s17;s6d9;s7s16;d11;d13;d14;s8s12;s13;s14;s1;s2;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s25;s26;/rC:2.6095,-.5113,0;;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;.8634,-.5044,0;3.483,.9962,0;.0049,1.0056,0;5.2271,-.0235,0;4.3478,-.5228,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6073,4.5028,0;1.7106,-2.7616,0;2.6093,2.5028,0;2.6083,3.5028,0;.8737,1.5068,0;.8488,-2.2543,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;-1.7271,1.0101,0;6.1058,2.4837,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1073,4.5023,0;3.1073,4.5033,0;2.6068,5.0028,0;1.9642,-2.3306,0;1.457,-3.1925,0;2.1415,-3.0152,0;2.1093,2.5023,0;3.1093,2.5033,0;3.1083,3.5033,0;2.1083,3.5023,0;.4137,-2.5007,0;-2.1595,1.2613,0;6.5402,2.7313,0;
Duplicates	ChEBI188686_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188686_p0.sdf