CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187063_t0 (2528945)

Formula C₂₂H₂₁N₇O₅

MW 463.45

InChIKey RDCLNZPHADUTIO-LKHHGCNMNA-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 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.26

logP 2.6334

PSA 178.13

MR 125.486

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.54527

PM7_Total_Energy_ev -5762.57286

PM7_Electronic_Energy_ev -45408.55476

PM7_Dipole_Debye 1.91155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.954

PM7_COSMO_Area_square_ang 471.5

PM7_COSMO_Volue_cubic_ang 510.21

PM7_Electron_Affinity_ev 1.954

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 4.19229069069069

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

SMILES c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)NN=Cc4cc(c(c(c4)O)O)O)ncn2

Canonical_SMILES OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2N/N=C/c1cc(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/h1,3-4,7-12,30-33H,2,5-6H2,(H,23,26,29)(H,24,25,28)/f/h28-29H

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/h1,3-4,7-12,30-33H,2,5-6H2,(H,23,26,29)(H,24,25,28)/b27-10+

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;w19;s12s17;s18s27;s14;s15;s16;s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s22;s28;s29;s30;s31;s32;s33;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;4.3197,5.517,0;5.1912,4.0168,0;-.8697,-1.4959,0;0,1.0057,0;3.4748,.0022,0;4.3252,4.517,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;5.1888,6.022,0;6.0604,4.5217,0;6.0636,5.5269,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;-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;3.4632,3.0147,0;.8676,-1.4978,0;2.5985,2.5124,0;5.1832,7.0219,0;6.9262,4.0215,0;6.9283,6.0292,0;-6.071,-3.4992,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;3.8856,5.7652,0;5.1918,3.5168,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;-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;2.1648,2.7612,0;4.7488,7.2695,0;7.3593,4.2714,0;6.9269,6.5292,0;-6.0704,-3.9992,0;

Duplicates CHEMBL5187063_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.sdf

Formula	C₂₂H₂₁N₇O₅
MW	463.45
InChIKey	RDCLNZPHADUTIO-LKHHGCNMNA-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	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.26
logP	2.6334
PSA	178.13
MR	125.486
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.54527
PM7_Total_Energy_ev	-5762.57286
PM7_Electronic_Energy_ev	-45408.55476
PM7_Dipole_Debye	1.91155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.954
PM7_COSMO_Area_square_ang	471.5
PM7_COSMO_Volue_cubic_ang	510.21
PM7_Electron_Affinity_ev	1.954
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	4.19229069069069
OPENEYE_Name	5-[(~{E})-[[8-[3-(3-hydroxypropoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]hydrazono]methyl]benzene-1,2,3-triol
SMILES	c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)NN=Cc4cc(c(c(c4)O)O)O)ncn2
Canonical_SMILES	OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2N/N=C/c1cc(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/h1,3-4,7-12,30-33H,2,5-6H2,(H,23,26,29)(H,24,25,28)/f/h28-29H
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/h1,3-4,7-12,30-33H,2,5-6H2,(H,23,26,29)(H,24,25,28)/b27-10+
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;w19;s12s17;s18s27;s14;s15;s16;s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s22;s28;s29;s30;s31;s32;s33;/rC:-.8644,-3.5011,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;4.3197,5.517,0;5.1912,4.0168,0;-.8697,-1.4959,0;0,1.0057,0;3.4748,.0022,0;4.3252,4.517,0;1.7371,0,0;1.7358,1.0057,0;.0014,-1.9975,0;-1.7426,-1.9943,0;5.1888,6.022,0;6.0604,4.5217,0;6.0636,5.5269,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;-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;3.4632,3.0147,0;.8676,-1.4978,0;2.5985,2.5124,0;5.1832,7.0219,0;6.9262,4.0215,0;6.9283,6.0292,0;-6.071,-3.4992,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4329,-3.2471,0;-2.1675,-3.2512,0;3.8856,5.7652,0;5.1918,3.5168,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;-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;2.1648,2.7612,0;4.7488,7.2695,0;7.3593,4.2714,0;6.9269,6.5292,0;-6.0704,-3.9992,0;
Duplicates	CHEMBL5187063_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187063_t0.sdf