CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191888 (2534230)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey LZQURCZSEOMUCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.174

PSA 72.44

MR 101.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.95958

PM7_Total_Energy_ev -4134.94368

PM7_Electronic_Energy_ev -32195.71459

PM7_Dipole_Debye 8.60575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 370.26

PM7_COSMO_Volue_cubic_ang 412.19

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.5895

PM7_Electronigativity_ev 5.5895

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.906778823308741

OPENEYE_Name 4-hydroxy-6-octyl-pyrano[3,2-c]quinoline-2,5-dione

SMILES c1ccc2c(c1)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCCC

Canonical_SMILES CCCCCCCCn1c2ccccc2c2c(c1=O)c(O)cc(=O)o2

InChI 1/C20H23NO4/c1-2-3-4-5-6-9-12-21-15-11-8-7-10-14(15)19-18(20(21)24)16(22)13-17(23)25-19/h7-8,10-11,13,22H,2-6,9,12H2,1H3

InChI_3D 1S/C20H23NO4/c1-2-3-4-5-6-9-12-21-15-11-8-7-10-14(15)19-18(20(21)24)16(22)13-17(23)25-19/h7-8,10-11,13,22H,2-6,9,12H2,1H3

AuxInfo 1/0/N:13,14,15,16,17,18,1,2,19,3,4,20,7,5,6,10,12,9,8,11,21,25,23,22,24/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d8;d7s9;s9;s7;;s13;s14;s15;s16;s17;s18;s19;s6s11s20;d11;d12;s8s12;s10;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-2.0212,.0035,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-3.0211,1.761,0;-4.5433,-.8462,0;2.0166,8.6714,0;1.5129,7.8075,0;1.0093,6.9436,0;.5056,6.0797,0;.002,5.2157,0;-.5017,4.3518,0;-1.0053,3.4879,0;-1.509,2.624,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-5.049,-1.7089,0;-3.5356,-.8539,0;-5.0255,1.763,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-5.5414,.031,0;1.5846,8.9232,0;2.4485,8.4196,0;2.2684,9.1033,0;1.9449,7.5557,0;1.081,8.0593,0;1.4412,6.6917,0;.5773,7.1954,0;.9376,5.8278,0;.0737,6.3315,0;.4339,4.9639,0;-.43,5.4676,0;-.0697,4.1,0;-.9336,4.6037,0;-.5734,3.2361,0;-1.4373,3.7397,0;-1.077,2.3722,0;-1.9409,2.8758,0;-5.5255,1.7665,0;

Duplicates CHEMBL5191888

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	LZQURCZSEOMUCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.174
PSA	72.44
MR	101.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.95958
PM7_Total_Energy_ev	-4134.94368
PM7_Electronic_Energy_ev	-32195.71459
PM7_Dipole_Debye	8.60575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	370.26
PM7_COSMO_Volue_cubic_ang	412.19
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.5895
PM7_Electronigativity_ev	5.5895
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.906778823308741
OPENEYE_Name	4-hydroxy-6-octyl-pyrano[3,2-c]quinoline-2,5-dione
SMILES	c1ccc2c(c1)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCCC
Canonical_SMILES	CCCCCCCCn1c2ccccc2c2c(c1=O)c(O)cc(=O)o2
InChI	1/C20H23NO4/c1-2-3-4-5-6-9-12-21-15-11-8-7-10-14(15)19-18(20(21)24)16(22)13-17(23)25-19/h7-8,10-11,13,22H,2-6,9,12H2,1H3
InChI_3D	1S/C20H23NO4/c1-2-3-4-5-6-9-12-21-15-11-8-7-10-14(15)19-18(20(21)24)16(22)13-17(23)25-19/h7-8,10-11,13,22H,2-6,9,12H2,1H3
AuxInfo	1/0/N:13,14,15,16,17,18,1,2,19,3,4,20,7,5,6,10,12,9,8,11,21,25,23,22,24/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d8;d7s9;s9;s7;;s13;s14;s15;s16;s17;s18;s19;s6s11s20;d11;d12;s8s12;s10;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-2.0212,.0035,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-3.0211,1.761,0;-4.5433,-.8462,0;2.0166,8.6714,0;1.5129,7.8075,0;1.0093,6.9436,0;.5056,6.0797,0;.002,5.2157,0;-.5017,4.3518,0;-1.0053,3.4879,0;-1.509,2.624,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-5.049,-1.7089,0;-3.5356,-.8539,0;-5.0255,1.763,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-5.5414,.031,0;1.5846,8.9232,0;2.4485,8.4196,0;2.2684,9.1033,0;1.9449,7.5557,0;1.081,8.0593,0;1.4412,6.6917,0;.5773,7.1954,0;.9376,5.8278,0;.0737,6.3315,0;.4339,4.9639,0;-.43,5.4676,0;-.0697,4.1,0;-.9336,4.6037,0;-.5734,3.2361,0;-1.4373,3.7397,0;-1.077,2.3722,0;-1.9409,2.8758,0;-5.5255,1.7665,0;
Duplicates	CHEMBL5191888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191888.sdf