CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185212 (2526975)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey VMAICIHROKHXRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 7

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 3.79

logP 3.7839

PSA 72.44

MR 96.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.18946

PM7_Total_Energy_ev -3985.02021

PM7_Electronic_Energy_ev -29703.7828

PM7_Dipole_Debye 8.76758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 355.33

PM7_COSMO_Volue_cubic_ang 389.59

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.5945

PM7_Electronigativity_ev 5.5945

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.912792880360045

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

SMILES c1ccc2c(c1)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCC

Canonical_SMILES CCCCCCCn1c2ccccc2c2c(c1=O)c(O)cc(=O)o2

InChI 1/C19H21NO4/c1-2-3-4-5-8-11-20-14-10-7-6-9-13(14)18-17(19(20)23)15(21)12-16(22)24-18/h6-7,9-10,12,21H,2-5,8,11H2,1H3

InChI_3D 1S/C19H21NO4/c1-2-3-4-5-8-11-20-14-10-7-6-9-13(14)18-17(19(20)23)15(21)12-16(22)24-18/h6-7,9-10,12,21H,2-5,8,11H2,1H3

AuxInfo 1/0/N:13,14,15,16,17,1,2,18,3,4,19,7,5,6,10,12,9,8,11,20,24,22,21,23/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d8;d7s9;s9;s7;;s13;s14;s15;s16;s17;s18;s6s11s19;d11;d12;s8s12;s10;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/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;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;1.081,8.0593,0;1.9449,7.5557,0;1.7647,8.2394,0;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 CHEMBL5185212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	VMAICIHROKHXRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	7
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	3.79
logP	3.7839
PSA	72.44
MR	96.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.18946
PM7_Total_Energy_ev	-3985.02021
PM7_Electronic_Energy_ev	-29703.7828
PM7_Dipole_Debye	8.76758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	355.33
PM7_COSMO_Volue_cubic_ang	389.59
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.5945
PM7_Electronigativity_ev	5.5945
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.912792880360045
OPENEYE_Name	6-heptyl-4-hydroxy-pyrano[3,2-c]quinoline-2,5-dione
SMILES	c1ccc2c(c1)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCC
Canonical_SMILES	CCCCCCCn1c2ccccc2c2c(c1=O)c(O)cc(=O)o2
InChI	1/C19H21NO4/c1-2-3-4-5-8-11-20-14-10-7-6-9-13(14)18-17(19(20)23)15(21)12-16(22)24-18/h6-7,9-10,12,21H,2-5,8,11H2,1H3
InChI_3D	1S/C19H21NO4/c1-2-3-4-5-8-11-20-14-10-7-6-9-13(14)18-17(19(20)23)15(21)12-16(22)24-18/h6-7,9-10,12,21H,2-5,8,11H2,1H3
AuxInfo	1/0/N:13,14,15,16,17,1,2,18,3,4,19,7,5,6,10,12,9,8,11,20,24,22,21,23/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d8;d7s9;s9;s7;;s13;s14;s15;s16;s17;s18;s6s11s19;d11;d12;s8s12;s10;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/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;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;1.081,8.0593,0;1.9449,7.5557,0;1.7647,8.2394,0;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	CHEMBL5185212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185212.sdf