CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196340_p0_t0 (2539113)

Formula C₂₄H₂₅N₃O₆

MW 451.48

InChIKey PFJRZVYBTLZGSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.1694

PSA 120.93

MR 128.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.89368

PM7_Total_Energy_ev -5612.72924

PM7_Electronic_Energy_ev -48986.48064

PM7_Dipole_Debye 5.87648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.714

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 438.7

PM7_COSMO_Volue_cubic_ang 511.71

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 7.714

PM7_Energy_Gap_ev 6.576

PM7_Global_Hardness_ev 3.288

PM7_Global_Softness_ev 0.30413625304136255

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.822

PM7_Electrophilicity_ev 2.978934914841849

OPENEYE_Name 2,8-dihydroxy-6-[2-oxo-3-(1-piperidylmethoxy)propyl]-5~{H}-chromeno[4,3-c]cinnolin-11-one

SMILES c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2CC(=O)COCN5CCCCC5)O

Canonical_SMILES O=C(Cn1[nH]c2c3ccc(cc3oc(=O)c2c2c1cc(O)cc2)O)COCN1CCCCC1

InChI 1/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2

InChI_3D 1S/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2

AuxInfo 1/0/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s14;s9s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;2.6378,-2.4996,0;7.8493,-5.4937,0;6.9858,-5.9981,0;7.8501,-4.4937,0;6.1142,-5.4973,0;6.9785,-3.9929,0;2.6356,-1.4996,0;3.5048,-2.9977,0;5.239,-3.9941,0;3.5115,.0098,0;2.6335,-.4996,0;6.1061,-4.4922,0;1.7465,3.0216,0;1.7728,-3.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3719,-3.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;8.3416,-5.4063,0;8.0218,-5.963,0;7.3087,-6.3798,0;6.6656,-6.3821,0;8.0205,-4.0236,0;8.3425,-4.5804,0;5.9451,-5.9679,0;5.6213,-5.4135,0;6.6578,-3.6093,0;7.2998,-3.6099,0;2.1356,-1.5007,0;3.1356,-1.4985,0;3.7539,-2.5642,0;3.2558,-3.4313,0;4.9899,-4.4276,0;5.4881,-3.5605,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;

Duplicates CHEMBL5196340_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.sdf

Formula	C₂₄H₂₅N₃O₆
MW	451.48
InChIKey	PFJRZVYBTLZGSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.1694
PSA	120.93
MR	128.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.89368
PM7_Total_Energy_ev	-5612.72924
PM7_Electronic_Energy_ev	-48986.48064
PM7_Dipole_Debye	5.87648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.714
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	438.7
PM7_COSMO_Volue_cubic_ang	511.71
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	7.714
PM7_Energy_Gap_ev	6.576
PM7_Global_Hardness_ev	3.288
PM7_Global_Softness_ev	0.30413625304136255
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.822
PM7_Electrophilicity_ev	2.978934914841849
OPENEYE_Name	2,8-dihydroxy-6-[2-oxo-3-(1-piperidylmethoxy)propyl]-5~{H}-chromeno[4,3-c]cinnolin-11-one
SMILES	c1cc(cc2c1-c3c(c4ccc(cc4oc3=O)O)NN2CC(=O)COCN5CCCCC5)O
Canonical_SMILES	O=C(Cn1[nH]c2c3ccc(cc3oc(=O)c2c2c1cc(O)cc2)O)COCN1CCCCC1
InChI	1/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2
InChI_3D	1S/C24H25N3O6/c28-15-4-6-18-20(10-15)27(12-17(30)13-32-14-26-8-2-1-3-9-26)25-23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2
AuxInfo	1/0/N:17,18,19,3,4,1,2,20,21,5,6,22,23,24,11,12,16,7,8,9,10,13,14,15,25,27,26,31,32,29,28,33,30/E:(2,3)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8d13;s13;;;s17;s17;s18;s19;s16;s16;;s14;s9s22s25;s20s21s24;d15;d16;s10s15;s11;s12;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6265,1.5291,0;3.5013,1.0306,0;2.6175,2.5304,0;2.6378,-2.4996,0;7.8493,-5.4937,0;6.9858,-5.9981,0;7.8501,-4.4937,0;6.1142,-5.4973,0;6.9785,-3.9929,0;2.6356,-1.4996,0;3.5048,-2.9977,0;5.239,-3.9941,0;3.5115,.0098,0;2.6335,-.4996,0;6.1061,-4.4922,0;1.7465,3.0216,0;1.7728,-3.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3719,-3.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;8.3416,-5.4063,0;8.0218,-5.963,0;7.3087,-6.3798,0;6.6656,-6.3821,0;8.0205,-4.0236,0;8.3425,-4.5804,0;5.9451,-5.9679,0;5.6213,-5.4135,0;6.6578,-3.6093,0;7.2998,-3.6099,0;2.1356,-1.5007,0;3.1356,-1.4985,0;3.7539,-2.5642,0;3.2558,-3.4313,0;4.9899,-4.4276,0;5.4881,-3.5605,0;3.946,-.2376,0;-.8669,-.9993,0;6.9525,3.5663,0;
Duplicates	CHEMBL5196340_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196340_p0_t0.sdf