CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187786 (2529723)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey WURMUMHFFPHATM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 7

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 3.65

logP 3.7925

PSA 81.67

MR 102.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.37435

PM7_Total_Energy_ev -4429.82079

PM7_Electronic_Energy_ev -34102.36973

PM7_Dipole_Debye 10.34426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 384.83

PM7_COSMO_Volue_cubic_ang 422.31

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.8891118927528536

OPENEYE_Name 6-heptyl-4-hydroxy-9-methoxy-pyrano[3,2-c]quinoline-2,5-dione

SMILES c1cc(cc2c1n(c(=O)c3c2oc(=O)cc3O)CCCCCCC)OC

Canonical_SMILES CCCCCCCn1c2ccc(cc2c2c(c1=O)c(O)cc(=O)o2)OC

InChI 1/C20H23NO5/c1-3-4-5-6-7-10-21-15-9-8-13(25-2)11-14(15)19-18(20(21)24)16(22)12-17(23)26-19/h8-9,11-12,22H,3-7,10H2,1-2H3

InChI_3D 1S/C20H23NO5/c1-3-4-5-6-7-10-21-15-9-8-13(25-2)11-14(15)19-18(20(21)24)16(22)12-17(23)26-19/h8-9,11-12,22H,3-7,10H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,2,1,20,3,7,6,4,5,10,12,9,8,11,21,25,23,22,26,24/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;d7s9;s9;s7;;;s13;s15;s16;s17;s18;s19;s5s11s20;d11;d12;s8s12;s10;s6s14;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-2.0212,.0035,0;-1.5126,.8788,0;-.5086,-.8754,0;-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;1.5129,7.8075,0;.9878,-1.7476,0;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;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-5.5414,.031,0;1.081,8.0593,0;1.9449,7.5556,0;1.7647,8.2394,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;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 CHEMBL5187786

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	WURMUMHFFPHATM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	7
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	3.65
logP	3.7925
PSA	81.67
MR	102.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.37435
PM7_Total_Energy_ev	-4429.82079
PM7_Electronic_Energy_ev	-34102.36973
PM7_Dipole_Debye	10.34426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	384.83
PM7_COSMO_Volue_cubic_ang	422.31
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.8891118927528536
OPENEYE_Name	6-heptyl-4-hydroxy-9-methoxy-pyrano[3,2-c]quinoline-2,5-dione
SMILES	c1cc(cc2c1n(c(=O)c3c2oc(=O)cc3O)CCCCCCC)OC
Canonical_SMILES	CCCCCCCn1c2ccc(cc2c2c(c1=O)c(O)cc(=O)o2)OC
InChI	1/C20H23NO5/c1-3-4-5-6-7-10-21-15-9-8-13(25-2)11-14(15)19-18(20(21)24)16(22)12-17(23)26-19/h8-9,11-12,22H,3-7,10H2,1-2H3
InChI_3D	1S/C20H23NO5/c1-3-4-5-6-7-10-21-15-9-8-13(25-2)11-14(15)19-18(20(21)24)16(22)12-17(23)26-19/h8-9,11-12,22H,3-7,10H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,2,1,20,3,7,6,4,5,10,12,9,8,11,21,25,23,22,26,24/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;d7s9;s9;s7;;;s13;s15;s16;s17;s18;s19;s5s11s20;d11;d12;s8s12;s10;s6s14;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-2.0212,.0035,0;-1.5126,.8788,0;-.5086,-.8754,0;-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;1.5129,7.8075,0;.9878,-1.7476,0;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;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-5.5414,.031,0;1.081,8.0593,0;1.9449,7.5556,0;1.7647,8.2394,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;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	CHEMBL5187786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187786.sdf