CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185609_t0 (2527403)

Formula C₂₄H₂₅N₇O₄

MW 475.51

InChIKey JTHNMABPZGNTPK-PUXXYCQMNA-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 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.5338

PSA 135.9

MR 132.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.09163

PM7_Total_Energy_ev -5766.36181

PM7_Electronic_Energy_ev -47491.52783

PM7_Dipole_Debye 4.23086

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -1.799

PM7_COSMO_Area_square_ang 503.18

PM7_COSMO_Volue_cubic_ang 542.18

PM7_Electron_Affinity_ev 1.799

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 6.55

PM7_Global_Hardness_ev 3.275

PM7_Global_Softness_ev 0.3053435114503817

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -0.81875

PM7_Electrophilicity_ev 3.9306070229007632

OPENEYE_Name 3-[3-[[4-[(2~{E})-2-[(3,4-dimethoxyphenyl)methylene]hydrazino]pyrimido[5,4-d]pyrimidin-8-yl]amino]phenoxy]propan-1-ol

SMILES c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)NN=Cc4ccc(c(c4)OC)OC)ncn2

Canonical_SMILES OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2N/N=C/c1ccc(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/h3,5-8,11-15,32H,4,9-10H2,1-2H3,(H,25,28,31)(H,26,27,30)/f/h30-31H

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/h3,5-8,11-15,32H,4,9-10H2,1-2H3,(H,25,28,31)(H,26,27,30)/b29-13+

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;w19;s13s17;s18s29;s23;s15s20;s16s21;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.8644,-3.5011,0;5.1933,4.0206,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;6.0602,4.5191,0;4.324,5.5222,0;-.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;6.059,5.5243,0;5.1909,6.031,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;7.791,5.5213,0;6.0551,7.532,0;-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;-6.071,-3.4992,0;6.9259,6.0228,0;5.1897,7.031,0;-2.6092,-1.4953,0;-.8631,-4.001,0;5.1939,3.5206,0;.4329,-3.2471,0;-2.1675,-3.2512,0;6.4932,4.269,0;3.89,5.7704,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;7.5403,5.0888,0;8.0418,5.9539,0;8.2236,5.2706,0;6.3056,7.0993,0;5.8045,7.9647,0;6.4878,7.7826,0;-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;-6.0704,-3.9992,0;

Duplicates CHEMBL5185609_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.sdf

Formula	C₂₄H₂₅N₇O₄
MW	475.51
InChIKey	JTHNMABPZGNTPK-PUXXYCQMNA-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	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.5338
PSA	135.9
MR	132.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.09163
PM7_Total_Energy_ev	-5766.36181
PM7_Electronic_Energy_ev	-47491.52783
PM7_Dipole_Debye	4.23086
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-1.799
PM7_COSMO_Area_square_ang	503.18
PM7_COSMO_Volue_cubic_ang	542.18
PM7_Electron_Affinity_ev	1.799
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	6.55
PM7_Global_Hardness_ev	3.275
PM7_Global_Softness_ev	0.3053435114503817
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-0.81875
PM7_Electrophilicity_ev	3.9306070229007632
OPENEYE_Name	3-[3-[[4-[(2~{E})-2-[(3,4-dimethoxyphenyl)methylene]hydrazino]pyrimido[5,4-d]pyrimidin-8-yl]amino]phenoxy]propan-1-ol
SMILES	c1cc(cc(c1)OCCCO)Nc2c3c(c(ncn3)NN=Cc4ccc(c(c4)OC)OC)ncn2
Canonical_SMILES	OCCCOc1cccc(c1)Nc1ncnc2c1ncnc2N/N=C/c1ccc(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/h3,5-8,11-15,32H,4,9-10H2,1-2H3,(H,25,28,31)(H,26,27,30)/f/h30-31H
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/h3,5-8,11-15,32H,4,9-10H2,1-2H3,(H,25,28,31)(H,26,27,30)/b29-13+
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;w19;s13s17;s18s29;s23;s15s20;s16s21;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.8644,-3.5011,0;5.1933,4.0206,0;-.0004,-2.9975,0;-1.7355,-2.9994,0;6.0602,4.5191,0;4.324,5.5222,0;-.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;6.059,5.5243,0;5.1909,6.031,0;.8679,-.4978,0;2.6012,1.5124,0;3.4605,4.0147,0;7.791,5.5213,0;6.0551,7.532,0;-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;-6.071,-3.4992,0;6.9259,6.0228,0;5.1897,7.031,0;-2.6092,-1.4953,0;-.8631,-4.001,0;5.1939,3.5206,0;.4329,-3.2471,0;-2.1675,-3.2512,0;6.4932,4.269,0;3.89,5.7704,0;-.8688,-.9959,0;-.4337,1.2544,0;3.9078,-.2479,0;3.0269,4.2635,0;7.5403,5.0888,0;8.0418,5.9539,0;8.2236,5.2706,0;6.3056,7.0993,0;5.8045,7.9647,0;6.4878,7.7826,0;-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;-6.0704,-3.9992,0;
Duplicates	CHEMBL5185609_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185609_t0.sdf