CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185471_t1 (2527261)

Formula C₂₂H₂₁N₇O₃

MW 431.45

InChIKey YRVWLAQFSRZBNN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 3.9871

PSA 138

MR 118.83

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.81879

PM7_Total_Energy_ev -5171.36811

PM7_Electronic_Energy_ev -40234.02381

PM7_Dipole_Debye 3.43674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 457.98

PM7_COSMO_Volue_cubic_ang 493.66

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 4.109260488439749

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

SMILES c1cc(ccc1CN=Nc2c3c(c(ncn3)Nc4ccc(cc4)OCCCO)ncn2)O

Canonical_SMILES OCCCOc1ccc(cc1)Nc1ncnc2c1ncnc2/N=N/Cc1ccc(cc1)O

InChI 1/C22H21N7O3/c30-10-1-11-32-18-8-4-16(5-9-18)28-21-19-20(24-13-25-21)22(26-14-23-19)29-27-12-15-2-6-17(31)7-3-15/h2-9,13-14,30-31H,1,10-12H2,(H,24,25,28)/f/h28H

InChI_3D 1S/C22H21N7O3/c30-10-1-11-32-18-8-4-16(5-9-18)28-21-19-20(24-13-25-21)22(26-14-23-19)29-27-12-15-2-6-17(31)7-3-15/h2-9,13-14,30-31H,1,10-12H2,(H,24,25,28)/b29-27+

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,21,22,19,9,10,11,14,15,16,12,13,17,18,24,23,25,26,27,28,29,31,30,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;d12;s3d4;s5d6;s7d8;s12;s13;s11;;s20;s20;d9s13;d10s12;s9d17;s10d18;s19;s14s17;s18w27;s15;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s28;s30;s31;/rC:.857,5.5053,0;2.592,5.5099,0;.004,-2.9975,0;-.863,-1.4947,0;.8543,6.5104,0;2.5893,6.5151,0;-.8667,-3.4999,0;-1.7337,-1.997,0;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;1.7205,7.0205,0;-1.74,-3.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-2.6068,-5.5019,0;-2.6071,-6.5019,0;-2.6065,-4.5019,0;.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;1.7178,8.0205,0;-2.6075,-7.5019,0;-2.6062,-3.5019,0;.425,5.2535,0;3.0253,5.2604,0;.4373,-3.2471,0;-.8622,-.9947,0;.4199,6.758,0;3.0224,6.765,0;-.8654,-3.9999,0;-2.1659,-1.7456,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-3.1068,-5.5017,0;-2.1068,-5.502,0;-2.1071,-6.502,0;-3.1071,-6.5017,0;-3.1065,-4.5017,0;-2.1065,-4.502,0;1.3005,-1.7479,0;1.2841,8.2693,0;-2.1745,-7.752,0;

Duplicates CHEMBL5185471_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.sdf

Formula	C₂₂H₂₁N₇O₃
MW	431.45
InChIKey	YRVWLAQFSRZBNN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	3.9871
PSA	138
MR	118.83
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.81879
PM7_Total_Energy_ev	-5171.36811
PM7_Electronic_Energy_ev	-40234.02381
PM7_Dipole_Debye	3.43674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	457.98
PM7_COSMO_Volue_cubic_ang	493.66
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	4.109260488439749
OPENEYE_Name	4-[[(~{E})-[8-[4-(3-hydroxypropoxy)anilino]pyrimido[5,4-d]pyrimidin-4-yl]azo]methyl]phenol
SMILES	c1cc(ccc1CN=Nc2c3c(c(ncn3)Nc4ccc(cc4)OCCCO)ncn2)O
Canonical_SMILES	OCCCOc1ccc(cc1)Nc1ncnc2c1ncnc2/N=N/Cc1ccc(cc1)O
InChI	1/C22H21N7O3/c30-10-1-11-32-18-8-4-16(5-9-18)28-21-19-20(24-13-25-21)22(26-14-23-19)29-27-12-15-2-6-17(31)7-3-15/h2-9,13-14,30-31H,1,10-12H2,(H,24,25,28)/f/h28H
InChI_3D	1S/C22H21N7O3/c30-10-1-11-32-18-8-4-16(5-9-18)28-21-19-20(24-13-25-21)22(26-14-23-19)29-27-12-15-2-6-17(31)7-3-15/h2-9,13-14,30-31H,1,10-12H2,(H,24,25,28)/b29-27+
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,21,22,19,9,10,11,14,15,16,12,13,17,18,24,23,25,26,27,28,29,31,30,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;d12;s3d4;s5d6;s7d8;s12;s13;s11;;s20;s20;d9s13;d10s12;s9d17;s10d18;s19;s14s17;s18w27;s15;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s28;s30;s31;/rC:.857,5.5053,0;2.592,5.5099,0;.004,-2.9975,0;-.863,-1.4947,0;.8543,6.5104,0;2.5893,6.5151,0;-.8667,-3.4999,0;-1.7337,-1.997,0;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;1.7205,7.0205,0;-1.74,-3.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;-2.6068,-5.5019,0;-2.6071,-6.5019,0;-2.6065,-4.5019,0;.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;1.7178,8.0205,0;-2.6075,-7.5019,0;-2.6062,-3.5019,0;.425,5.2535,0;3.0253,5.2604,0;.4373,-3.2471,0;-.8622,-.9947,0;.4199,6.758,0;3.0224,6.765,0;-.8654,-3.9999,0;-2.1659,-1.7456,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;-3.1068,-5.5017,0;-2.1068,-5.502,0;-2.1071,-6.502,0;-3.1071,-6.5017,0;-3.1065,-4.5017,0;-2.1065,-4.502,0;1.3005,-1.7479,0;1.2841,8.2693,0;-2.1745,-7.752,0;
Duplicates	CHEMBL5185471_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185471_t1.sdf