CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185694_p7 (2527489)

Formula C₂₂H₂₄N₂O₆

MW 412.44

InChIKey AYBAHAZDNKLZSP-YSKJXFDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.2112

PSA 107.81

MR 121.65

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.85456

PM7_Total_Energy_ev -5164.91383

PM7_Electronic_Energy_ev -40996.35266

PM7_Dipole_Debye 54.07336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.54

PM7_LUMO_Energy_ev -2.801

PM7_COSMO_Area_square_ang 421.72

PM7_COSMO_Volue_cubic_ang 479.16

PM7_Electron_Affinity_ev 2.801

PM7_Ionization_Energy_ev 5.54

PM7_Energy_Gap_ev 2.739

PM7_Global_Hardness_ev 1.3695

PM7_Global_Softness_ev 0.7301935012778387

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -0.342375

PM7_Electrophilicity_ev 6.350153431909456

OPENEYE_Name 7-hydroxy-2-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]phenyl]-8-methoxy-4-oxo-chromen-5-olate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3[O-])O)OC)N4CC[NH+](CC4)CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)c1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(cc2O)O

InChI 1/C22H24N2O6/c1-29-21-18(28)12-16(26)20-17(27)13-19(30-22(20)21)14-2-4-15(5-3-14)24-8-6-23(7-9-24)10-11-25/h2-5,12-13,25-26,28H,6-11H2,1H3/f/h26h,23H

InChI_3D 1S/C22H24N2O6/c1-29-21-18(28)12-16(26)20-17(27)13-19(30-22(20)21)14-2-4-15(5-3-14)24-8-6-23(7-9-24)10-11-25/h2-5,12-13,25-26,28H,6-11H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,4,18,19,16,17,21,22,5,13,6,8,10,15,11,14,7,12,9,24,23,29,27,25,28,30,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;d5s7;s5;s9d11;;s6d13;s7s13;;;s16;s17;;;s21;s8s16s17;s18s19s21;d15;s9s14;s10;s11;s22;s12s20;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;s24;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7289,-8.0232,0;.8674,-3.508,0;.8634,-6.5184,0;.8674,-1.4976,0;1.7359,-6.0158,0;.865,-7.5184,0;2.6011,-7.5224,0;2.6094,-6.5167,0;-.0052,-5.0106,0;.8674,-4.508,0;-.0035,-6.0169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3415,-6.5213,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.8693,-6.5172,0;1.7418,-5.0116,0;-.0019,-8.0168,0;3.4644,-8.027,0;-1.5486,4.3806,0;3.4768,-6.019,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.727,-8.5232,0;-.4383,-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;4.0903,-6.9537,0;4.5926,-6.089,0;4.7738,-6.7725,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;3.4617,-8.527,0;-2.0408,4.2928,0;1.1895,1.895,0;

Duplicates CHEMBL5185694_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.sdf

Formula	C₂₂H₂₄N₂O₆
MW	412.44
InChIKey	AYBAHAZDNKLZSP-YSKJXFDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.2112
PSA	107.81
MR	121.65
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.85456
PM7_Total_Energy_ev	-5164.91383
PM7_Electronic_Energy_ev	-40996.35266
PM7_Dipole_Debye	54.07336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.54
PM7_LUMO_Energy_ev	-2.801
PM7_COSMO_Area_square_ang	421.72
PM7_COSMO_Volue_cubic_ang	479.16
PM7_Electron_Affinity_ev	2.801
PM7_Ionization_Energy_ev	5.54
PM7_Energy_Gap_ev	2.739
PM7_Global_Hardness_ev	1.3695
PM7_Global_Softness_ev	0.7301935012778387
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-0.342375
PM7_Electrophilicity_ev	6.350153431909456
OPENEYE_Name	7-hydroxy-2-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]phenyl]-8-methoxy-4-oxo-chromen-5-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3[O-])O)OC)N4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)c1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(cc2O)O
InChI	1/C22H24N2O6/c1-29-21-18(28)12-16(26)20-17(27)13-19(30-22(20)21)14-2-4-15(5-3-14)24-8-6-23(7-9-24)10-11-25/h2-5,12-13,25-26,28H,6-11H2,1H3/f/h26h,23H
InChI_3D	1S/C22H24N2O6/c1-29-21-18(28)12-16(26)20-17(27)13-19(30-22(20)21)14-2-4-15(5-3-14)24-8-6-23(7-9-24)10-11-25/h2-5,12-13,25-26,28H,6-11H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,4,18,19,16,17,21,22,5,13,6,8,10,15,11,14,7,12,9,24,23,29,27,25,28,30,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;d5s7;s5;s9d11;;s6d13;s7s13;;;s16;s17;;;s21;s8s16s17;s18s19s21;d15;s9s14;s10;s11;s22;s12s20;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;s24;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7289,-8.0232,0;.8674,-3.508,0;.8634,-6.5184,0;.8674,-1.4976,0;1.7359,-6.0158,0;.865,-7.5184,0;2.6011,-7.5224,0;2.6094,-6.5167,0;-.0052,-5.0106,0;.8674,-4.508,0;-.0035,-6.0169,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3415,-6.5213,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.8693,-6.5172,0;1.7418,-5.0116,0;-.0019,-8.0168,0;3.4644,-8.027,0;-1.5486,4.3806,0;3.4768,-6.019,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.727,-8.5232,0;-.4383,-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;4.0903,-6.9537,0;4.5926,-6.089,0;4.7738,-6.7725,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;3.4617,-8.527,0;-2.0408,4.2928,0;1.1895,1.895,0;
Duplicates	CHEMBL5185694_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185694_p7.sdf