CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187063_t1 (2528946)

Formula C₂₂H₂₁N₇O₅

MW 463.45

InChIKey OJIIEHVIMSXNPL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.06

logP 3.3983

PSA 178.46

MR 122.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.63884

PM7_Total_Energy_ev -5761.89636

PM7_Electronic_Energy_ev -46051.84813

PM7_Dipole_Debye 3.31047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -2.093

PM7_COSMO_Area_square_ang 472.15

PM7_COSMO_Volue_cubic_ang 513.56

PM7_Electron_Affinity_ev 2.093

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 4.421980637218326

OPENEYE_Name 5-[[(~{E})-[8-[3-(3-hydroxypropoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]azo]methyl]benzene-1,2,3-triol

SMILES c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)N=NCc4cc(c(c(c4)O)O)O)ncn2

Canonical_SMILES OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2/N=N/Cc1cc(O)c(c(c1)O)O

InChI 1/C22H21N7O5/c30-5-2-6-34-15-4-1-3-14(9-15)28-21-18-19(24-11-25-21)22(26-12-23-18)29-27-10-13-7-16(31)20(33)17(32)8-13/h1,3-4,7-9,11-12,30-33H,2,5-6,10H2,(H,24,25,28)/f/h28H

InChI_3D 1S/C22H21N7O5/c30-5-2-6-34-15-4-1-3-14(9-15)28-21-18-19(24-11-25-21)22(26-12-23-18)29-27-10-13-7-16(31)20(33)17(32)8-13/h1,3-4,7-9,11-12,30-33H,2,5-6,10H2,(H,24,25,28)/b29-27+

AuxInfo 1/1/N:1,20,2,3,21,22,4,5,6,19,7,8,9,12,13,14,15,10,11,16,17,18,24,23,25,26,27,28,29,33,30,31,32,34/E:(7,8)(16,17)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;;d10;s2d6;d3s6;s4;d5;d14s15;s10;s11;s9;;s20;s20;d7s11;d8s10;s7d17;s8d18;s19;s12s17;s18w27;s14;s15;s16;s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s28;s30;s31;s32;s33;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.857,5.5053,0;2.592,5.5099,0;-.8697,-1.4959,0;0,1.0057,0;3.4748,.0022,0;1.7258,5.0101,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;.8543,6.5104,0;2.5893,6.5151,0;1.7205,7.0205,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-4.3401,-2.4972,0;-5.2055,-2.9982,0;-3.4746,-1.9963,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7312,3.0101,0;.8676,-1.4978,0;2.5985,2.5124,0;-.0145,7.0056,0;3.4555,7.0148,0;1.7178,8.0205,0;-6.071,-3.4992,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.425,5.2535,0;3.0253,5.2604,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-4.5906,-2.0645,0;-4.0896,-2.93,0;-4.9551,-3.431,0;-5.456,-2.5655,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;-.4461,6.7531,0;3.4556,7.5148,0;1.2841,8.2693,0;-6.0704,-3.9992,0;

Duplicates CHEMBL5187063_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.sdf

Formula	C₂₂H₂₁N₇O₅
MW	463.45
InChIKey	OJIIEHVIMSXNPL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.06
logP	3.3983
PSA	178.46
MR	122.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.63884
PM7_Total_Energy_ev	-5761.89636
PM7_Electronic_Energy_ev	-46051.84813
PM7_Dipole_Debye	3.31047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-2.093
PM7_COSMO_Area_square_ang	472.15
PM7_COSMO_Volue_cubic_ang	513.56
PM7_Electron_Affinity_ev	2.093
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	4.421980637218326
OPENEYE_Name	5-[[(~{E})-[8-[3-(3-hydroxypropoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]azo]methyl]benzene-1,2,3-triol
SMILES	c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)N=NCc4cc(c(c(c4)O)O)O)ncn2
Canonical_SMILES	OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2/N=N/Cc1cc(O)c(c(c1)O)O
InChI	1/C22H21N7O5/c30-5-2-6-34-15-4-1-3-14(9-15)28-21-18-19(24-11-25-21)22(26-12-23-18)29-27-10-13-7-16(31)20(33)17(32)8-13/h1,3-4,7-9,11-12,30-33H,2,5-6,10H2,(H,24,25,28)/f/h28H
InChI_3D	1S/C22H21N7O5/c30-5-2-6-34-15-4-1-3-14(9-15)28-21-18-19(24-11-25-21)22(26-12-23-18)29-27-10-13-7-16(31)20(33)17(32)8-13/h1,3-4,7-9,11-12,30-33H,2,5-6,10H2,(H,24,25,28)/b29-27+
AuxInfo	1/1/N:1,20,2,3,21,22,4,5,6,19,7,8,9,12,13,14,15,10,11,16,17,18,24,23,25,26,27,28,29,33,30,31,32,34/E:(7,8)(16,17)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;;d10;s2d6;d3s6;s4;d5;d14s15;s10;s11;s9;;s20;s20;d7s11;d8s10;s7d17;s8d18;s19;s12s17;s18w27;s14;s15;s16;s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s28;s30;s31;s32;s33;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.857,5.5053,0;2.592,5.5099,0;-.8697,-1.4959,0;0,1.0057,0;3.4748,.0022,0;1.7258,5.0101,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;.8543,6.5104,0;2.5893,6.5151,0;1.7205,7.0205,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-4.3401,-2.4972,0;-5.2055,-2.9982,0;-3.4746,-1.9963,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7312,3.0101,0;.8676,-1.4978,0;2.5985,2.5124,0;-.0145,7.0056,0;3.4555,7.0148,0;1.7178,8.0205,0;-6.071,-3.4992,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.425,5.2535,0;3.0253,5.2604,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-4.5906,-2.0645,0;-4.0896,-2.93,0;-4.9551,-3.431,0;-5.456,-2.5655,0;-3.7251,-1.5635,0;-3.2241,-2.429,0;1.3005,-1.7479,0;-.4461,6.7531,0;3.4556,7.5148,0;1.2841,8.2693,0;-6.0704,-3.9992,0;
Duplicates	CHEMBL5187063_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t1.sdf