CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185609_t1 (2527404)

Formula C₂₄H₂₅N₇O₄

MW 475.51

InChIKey VRYJLXCLPFFVBX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.09

logP 4.2987

PSA 136.23

MR 129.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.79978

PM7_Total_Energy_ev -5765.64941

PM7_Electronic_Energy_ev -47991.68732

PM7_Dipole_Debye 2.50728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 502.05

PM7_COSMO_Volue_cubic_ang 545.51

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 4.3059086835599505

OPENEYE_Name 3-[3-[[4-[(~{E})-(3,4-dimethoxyphenyl)methylazo]pyrimido[5,4-d]pyrimidin-8-yl]amino]phenoxy]propan-1-ol

SMILES c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)N=NCc4ccc(c(c4)OC)OC)ncn2

Canonical_SMILES OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2/N=N/Cc1ccc(c(c1)OC)OC

InChI 1/C24H25N7O4/c1-33-19-8-7-16(11-20(19)34-2)13-29-31-24-22-21(25-15-28-24)23(27-14-26-22)30-17-5-3-6-18(12-17)35-10-4-9-32/h3,5-8,11-12,14-15,32H,4,9-10,13H2,1-2H3,(H,26,27,30)/f/h30H

InChI_3D 1S/C24H25N7O4/c1-33-19-8-7-16(11-20(19)34-2)13-29-31-24-22-21(25-15-28-24)23(27-14-26-22)30-17-5-3-6-18(12-17)35-10-4-9-32/h3,5-8,11-12,14-15,32H,4,9-10,13H2,1-2H3,(H,26,27,30)/b31-29+

AuxInfo 1/1/N:20,21,1,22,3,4,2,5,23,24,6,7,19,8,9,10,13,14,15,16,11,12,17,18,26,25,27,28,29,30,31,32,33,34,35/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d6;;d11;s3d7;d4s7;s5;s6d15;s11;s12;s10;;;;s22;s22;d8s12;d9s11;s8d17;s9d18;s19;s13s17;s18w29;s23;s15s20;s16s21;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s32;/rC:-.8644,-3.5011,0;.8592,5.509,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.8521,6.509,0;2.5943,5.5163,0;-.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;1.7206,7.0152,0;2.5961,6.5214,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;.844,8.5091,0;3.4559,8.025,0;-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;-6.071,-3.4992,0;1.7135,8.0152,0;3.46,7.025,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4272,5.2572,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.4177,6.7566,0;3.0276,5.2668,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;.597,8.0743,0;1.0909,8.9438,0;.4092,8.756,0;2.9559,8.0229,0;3.9559,8.027,0;3.4538,8.525,0;-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;-6.0704,-3.9992,0;

Duplicates CHEMBL5185609_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.sdf

Formula	C₂₄H₂₅N₇O₄
MW	475.51
InChIKey	VRYJLXCLPFFVBX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.09
logP	4.2987
PSA	136.23
MR	129.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.79978
PM7_Total_Energy_ev	-5765.64941
PM7_Electronic_Energy_ev	-47991.68732
PM7_Dipole_Debye	2.50728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	502.05
PM7_COSMO_Volue_cubic_ang	545.51
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	4.3059086835599505
OPENEYE_Name	3-[3-[[4-[(~{E})-(3,4-dimethoxyphenyl)methylazo]pyrimido[5,4-d]pyrimidin-8-yl]amino]phenoxy]propan-1-ol
SMILES	c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)N=NCc4ccc(c(c4)OC)OC)ncn2
Canonical_SMILES	OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2/N=N/Cc1ccc(c(c1)OC)OC
InChI	1/C24H25N7O4/c1-33-19-8-7-16(11-20(19)34-2)13-29-31-24-22-21(25-15-28-24)23(27-14-26-22)30-17-5-3-6-18(12-17)35-10-4-9-32/h3,5-8,11-12,14-15,32H,4,9-10,13H2,1-2H3,(H,26,27,30)/f/h30H
InChI_3D	1S/C24H25N7O4/c1-33-19-8-7-16(11-20(19)34-2)13-29-31-24-22-21(25-15-28-24)23(27-14-26-22)30-17-5-3-6-18(12-17)35-10-4-9-32/h3,5-8,11-12,14-15,32H,4,9-10,13H2,1-2H3,(H,26,27,30)/b31-29+
AuxInfo	1/1/N:20,21,1,22,3,4,2,5,23,24,6,7,19,8,9,10,13,14,15,16,11,12,17,18,26,25,27,28,29,30,31,32,33,34,35/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d6;;d11;s3d7;d4s7;s5;s6d15;s11;s12;s10;;;;s22;s22;d8s12;d9s11;s8d17;s9d18;s19;s13s17;s18w29;s23;s15s20;s16s21;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s32;/rC:-.8644,-3.5011,0;.8592,5.509,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;.8521,6.509,0;2.5943,5.5163,0;-.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;1.7206,7.0152,0;2.5961,6.5214,0;.8679,-.4978,0;2.6012,1.5124,0;1.7285,4.0101,0;.844,8.5091,0;3.4559,8.025,0;-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;-6.071,-3.4992,0;1.7135,8.0152,0;3.46,7.025,0;-2.6092,-1.4953,0;-.8631,-4.001,0;.4272,5.2572,0;.4329,-3.2471,0;-2.1675,-3.2512,0;.4177,6.7566,0;3.0276,5.2668,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;2.2285,4.0114,0;1.2285,4.0087,0;.597,8.0743,0;1.0909,8.9438,0;.4092,8.756,0;2.9559,8.0229,0;3.9559,8.027,0;3.4538,8.525,0;-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;-6.0704,-3.9992,0;
Duplicates	CHEMBL5185609_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t1.sdf