CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186845 (2528714)

Formula C₁₈H₁₇NO₅

MW 327.34

InChIKey XOCGKVLSSNYYST-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.89

PSA 77.76

MR 91.7263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.81352

PM7_Total_Energy_ev -4102.4631

PM7_Electronic_Energy_ev -30633.29106

PM7_Dipole_Debye 3.32388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 323.91

PM7_COSMO_Volue_cubic_ang 371.26

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.2433629871778598

OPENEYE_Name 5-ethyl-8,9-dimethoxy-6-oxo-phenanthridine-4-carboxylic acid

SMILES c1cc2c3cc(c(cc3c(=O)n(c2c(c1)C(=O)O)CC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)c(=O)n(c1c2cccc1C(=O)O)CC

InChI 1/C18H17NO5/c1-4-19-16-10(6-5-7-11(16)18(21)22)12-8-14(23-2)15(24-3)9-13(12)17(19)20/h5-9H,4H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H17NO5/c1-4-19-16-10(6-5-7-11(16)18(21)22)12-8-14(23-2)15(24-3)9-13(12)17(19)20/h5-9H,4H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,9,7,8,11,12,10,13,14,19,20,21,22,23,24/E:(21,22)/F:15,16,17,18,1,2,3,4,5,6,9,7,8,11,12,10,13,14,19,20,22,21,23,24/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;;;;s15;s10s13s18;d13;d14;s14;s11s16;s12s17;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;-.3546,2.3876,0;2.3907,3.0983,0;6.0292,-1.7751,0;6.5446,.833,0;1.5231,2.6011,0;2.0203,1.7335,0;3.5324,2.5965,0;.1514,3.2501,0;-1.3546,2.3946,0;5.0292,-1.771,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.1421,3.5322,0;2.6393,2.6645,0;2.8245,3.3469,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;1.0893,2.3525,0;1.2745,3.0349,0;-1.6015,2.8293,0;

Duplicates CHEMBL5186845

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.sdf

Formula	C₁₈H₁₇NO₅
MW	327.34
InChIKey	XOCGKVLSSNYYST-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.89
PSA	77.76
MR	91.7263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.81352
PM7_Total_Energy_ev	-4102.4631
PM7_Electronic_Energy_ev	-30633.29106
PM7_Dipole_Debye	3.32388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	323.91
PM7_COSMO_Volue_cubic_ang	371.26
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.2433629871778598
OPENEYE_Name	5-ethyl-8,9-dimethoxy-6-oxo-phenanthridine-4-carboxylic acid
SMILES	c1cc2c3cc(c(cc3c(=O)n(c2c(c1)C(=O)O)CC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)c(=O)n(c1c2cccc1C(=O)O)CC
InChI	1/C18H17NO5/c1-4-19-16-10(6-5-7-11(16)18(21)22)12-8-14(23-2)15(24-3)9-13(12)17(19)20/h5-9H,4H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H17NO5/c1-4-19-16-10(6-5-7-11(16)18(21)22)12-8-14(23-2)15(24-3)9-13(12)17(19)20/h5-9H,4H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,9,7,8,11,12,10,13,14,19,20,21,22,23,24/E:(21,22)/F:15,16,17,18,1,2,3,4,5,6,9,7,8,11,12,10,13,14,19,20,22,21,23,24/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;;;;s15;s10s13s18;d13;d14;s14;s11s16;s12s17;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;-.3546,2.3876,0;2.3907,3.0983,0;6.0292,-1.7751,0;6.5446,.833,0;1.5231,2.6011,0;2.0203,1.7335,0;3.5324,2.5965,0;.1514,3.2501,0;-1.3546,2.3946,0;5.0292,-1.771,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.1421,3.5322,0;2.6393,2.6645,0;2.8245,3.3469,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;1.0893,2.3525,0;1.2745,3.0349,0;-1.6015,2.8293,0;
Duplicates	CHEMBL5186845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186845.sdf