CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32092 (10028)

Formula C₂₀H₂₁NO₅

MW 355.39

InChIKey NFQIAEMCQGTTIR-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.4542

PSA 89.37

MR 101.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.94598

PM7_Total_Energy_ev -4402.84945

PM7_Electronic_Energy_ev -33629.13432

PM7_Dipole_Debye 9.94013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 378.09

PM7_COSMO_Volue_cubic_ang 420.77

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.431682440808231

OPENEYE_Name isopentyl 7,8-dimethyl-4,5-dioxo-6~{H}-pyrano[3,2-c]quinoline-2-carboxylate

SMILES c1cc(c(c2c1c3c(c(=O)cc(o3)C(=O)OCCC(C)C)c(=O)[nH]2)C)C

Canonical_SMILES CC(CCOC(=O)c1cc(=O)c2c(o1)c1ccc(c(c1[nH]c2=O)C)C)C

InChI 1/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)

AuxInfo 1/1/N:16,17,14,15,2,1,18,19,7,20,4,5,3,11,10,9,6,8,12,13,21,22,23,24,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;d8;d7;s7s9;s9;s10;s4;s5;;;;s18;s16s17s18;s6s12;d11;d12;d13;s8s10;s13s19;s1;s2;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-1.5202,-.8698,0;-.5086,-.8754,0;-2.0212,.0035,0;;-.5031,.8809,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5433,-.8462,0;-4.5316,.8935,0;-3.0211,1.761,0;-5.049,-1.7089,0;1,-.0037,0;-.002,1.7463,0;-8.4286,-3.7849,0;-8.0716,-5.1533,0;-7.0603,-3.4279,0;-6.5546,-2.5651,0;-7.5659,-4.2906,0;-2.0126,1.7601,0;-5.0255,1.763,0;-3.5183,2.6286,0;-4.5546,-2.5782,0;-3.5356,-.8539,0;-6.0489,-1.7024,0;-1.772,-1.3018,0;-.2604,-1.3094,0;-5.5414,.031,0;1.0018,.4963,0;.9981,-.5037,0;1.5,-.0056,0;-.4347,1.9968,0;.4307,1.4957,0;.2486,2.179,0;-8.1758,-3.3536,0;-8.6815,-4.2163,0;-8.86,-3.5321,0;-8.5029,-4.9005,0;-7.6402,-5.4062,0;-8.3244,-5.5847,0;-7.4916,-3.175,0;-6.6289,-3.6807,0;-6.1232,-2.818,0;-6.986,-2.3123,0;-7.1345,-4.5434,0;-1.7608,2.1921,0;

Duplicates ChEBI32092

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.sdf

Formula	C₂₀H₂₁NO₅
MW	355.39
InChIKey	NFQIAEMCQGTTIR-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.4542
PSA	89.37
MR	101.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.94598
PM7_Total_Energy_ev	-4402.84945
PM7_Electronic_Energy_ev	-33629.13432
PM7_Dipole_Debye	9.94013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	378.09
PM7_COSMO_Volue_cubic_ang	420.77
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.431682440808231
OPENEYE_Name	isopentyl 7,8-dimethyl-4,5-dioxo-6~{H}-pyrano[3,2-c]quinoline-2-carboxylate
SMILES	c1cc(c(c2c1c3c(c(=O)cc(o3)C(=O)OCCC(C)C)c(=O)[nH]2)C)C
Canonical_SMILES	CC(CCOC(=O)c1cc(=O)c2c(o1)c1ccc(c(c1[nH]c2=O)C)C)C
InChI	1/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:16,17,14,15,2,1,18,19,7,20,4,5,3,11,10,9,6,8,12,13,21,22,23,24,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;d8;d7;s7s9;s9;s10;s4;s5;;;;s18;s16s17s18;s6s12;d11;d12;d13;s8s10;s13s19;s1;s2;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-1.5202,-.8698,0;-.5086,-.8754,0;-2.0212,.0035,0;;-.5031,.8809,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5433,-.8462,0;-4.5316,.8935,0;-3.0211,1.761,0;-5.049,-1.7089,0;1,-.0037,0;-.002,1.7463,0;-8.4286,-3.7849,0;-8.0716,-5.1533,0;-7.0603,-3.4279,0;-6.5546,-2.5651,0;-7.5659,-4.2906,0;-2.0126,1.7601,0;-5.0255,1.763,0;-3.5183,2.6286,0;-4.5546,-2.5782,0;-3.5356,-.8539,0;-6.0489,-1.7024,0;-1.772,-1.3018,0;-.2604,-1.3094,0;-5.5414,.031,0;1.0018,.4963,0;.9981,-.5037,0;1.5,-.0056,0;-.4347,1.9968,0;.4307,1.4957,0;.2486,2.179,0;-8.1758,-3.3536,0;-8.6815,-4.2163,0;-8.86,-3.5321,0;-8.5029,-4.9005,0;-7.6402,-5.4062,0;-8.3244,-5.5847,0;-7.4916,-3.175,0;-6.6289,-3.6807,0;-6.1232,-2.818,0;-6.986,-2.3123,0;-7.1345,-4.5434,0;-1.7608,2.1921,0;
Duplicates	ChEBI32092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32092.sdf