CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194820 (2537461)

Formula C₂₅H₂₂N₂O₆

MW 446.46

InChIKey ARZQQAKBMABGRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.739

PSA 117.61

MR 132.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.57583

PM7_Total_Energy_ev -5510.12017

PM7_Electronic_Energy_ev -43869.35512

PM7_Dipole_Debye 8.62185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.056

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 442.3

PM7_COSMO_Volue_cubic_ang 499.61

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.056

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 2.7809051483906924

OPENEYE_Name 5,6,7-trihydroxy-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)N4CCN(CC4)c5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O

InChI 1/C25H22N2O6/c28-18-7-5-17(6-8-18)27-11-9-26(10-12-27)16-3-1-15(2-4-16)21-13-19(29)23-22(33-21)14-20(30)24(31)25(23)32/h1-8,13-14,28,30-32H,9-12H2

InChI_3D 1S/C25H22N2O6/c28-18-7-5-17(6-8-18)27-11-9-26(10-12-27)16-3-1-15(2-4-16)21-13-19(29)23-22(33-21)14-20(30)24(31)25(23)32/h1-8,13-14,28,30-32H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,22,23,24,25,19,9,10,12,13,15,21,16,20,14,11,18,17,26,27,30,28,31,33,32,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s7d8;s9;d11;d16s17;;s10d19;s11s19;;;s22;s23;s12s22s23;s13s24s25;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-.8746,-6.5167,0;.8674,-3.508,0;.8714,-6.5184,0;.8674,-1.4976,0;.8674,2.5126,0;-.0011,-6.0158,0;.8674,4.523,0;-.8663,-7.5224,0;.8698,-7.5184,0;.0059,-8.0232,0;1.74,-5.0106,0;.8674,-4.508,0;1.7383,-6.0169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.6041,-6.5172,0;-.007,-5.0116,0;.8674,5.523,0;-1.7296,-8.027,0;1.7367,-8.0168,0;.0097,-9.0232,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-1.3083,-6.2678,0;2.1731,-4.7607,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.4344,5.773,0;-1.7269,-8.527,0;2.1693,-7.7661,0;.4436,-9.2716,0;

Duplicates CHEMBL5194820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.sdf

Formula	C₂₅H₂₂N₂O₆
MW	446.46
InChIKey	ARZQQAKBMABGRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.739
PSA	117.61
MR	132.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.57583
PM7_Total_Energy_ev	-5510.12017
PM7_Electronic_Energy_ev	-43869.35512
PM7_Dipole_Debye	8.62185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.056
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	442.3
PM7_COSMO_Volue_cubic_ang	499.61
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.056
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	2.7809051483906924
OPENEYE_Name	5,6,7-trihydroxy-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)O)N4CCN(CC4)c5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI	1/C25H22N2O6/c28-18-7-5-17(6-8-18)27-11-9-26(10-12-27)16-3-1-15(2-4-16)21-13-19(29)23-22(33-21)14-20(30)24(31)25(23)32/h1-8,13-14,28,30-32H,9-12H2
InChI_3D	1S/C25H22N2O6/c28-18-7-5-17(6-8-18)27-11-9-26(10-12-27)16-3-1-15(2-4-16)21-13-19(29)23-22(33-21)14-20(30)24(31)25(23)32/h1-8,13-14,28,30-32H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,22,23,24,25,19,9,10,12,13,15,21,16,20,14,11,18,17,26,27,30,28,31,33,32,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;;s3d4;s5d6;d9s11;s7d8;s9;d11;d16s17;;s10d19;s11s19;;;s22;s23;s12s22s23;s13s24s25;d21;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-.8746,-6.5167,0;.8674,-3.508,0;.8714,-6.5184,0;.8674,-1.4976,0;.8674,2.5126,0;-.0011,-6.0158,0;.8674,4.523,0;-.8663,-7.5224,0;.8698,-7.5184,0;.0059,-8.0232,0;1.74,-5.0106,0;.8674,-4.508,0;1.7383,-6.0169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.6041,-6.5172,0;-.007,-5.0116,0;.8674,5.523,0;-1.7296,-8.027,0;1.7367,-8.0168,0;.0097,-9.0232,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-1.3083,-6.2678,0;2.1731,-4.7607,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.4344,5.773,0;-1.7269,-8.527,0;2.1693,-7.7661,0;.4436,-9.2716,0;
Duplicates	CHEMBL5194820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194820.sdf