CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194173_p0_t0 (2536754)

Formula C₂₅H₂₄Cl₂N₆O₂

MW 511.41

InChIKey VLOUJHUBJJTELU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 4.7303

PSA 86

MR 147.347

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.03373

PM7_Total_Energy_ev -5634.19145

PM7_Electronic_Energy_ev -48569.53373

PM7_Dipole_Debye 9.16676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 488.39

PM7_COSMO_Volue_cubic_ang 574.88

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 3.444966925920222

OPENEYE_Name 3-(2,6-dichlorophenyl)-8-[4-(4-ethylpiperazin-1-yl)anilino]-4-hydroxy-pyrimido[1,6-a]pyrimidin-2-one

SMILES c1cc(c(c(c1)Cl)c2c(n3cnc(cc3nc2=O)Nc4ccc(cc4)N5CCN(CC5)CC)O)Cl

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1c(Cl)cccc1Cl

InChI 1/C25H24Cl2N6O2/c1-2-31-10-12-32(13-11-31)17-8-6-16(7-9-17)29-20-14-21-30-24(34)23(25(35)33(21)15-28-20)22-18(26)4-3-5-19(22)27/h3-9,14-15,29,35H,2,10-13H2,1H3

InChI_3D 1S/C25H24Cl2N6O2/c1-2-31-10-12-32(13-11-31)17-8-6-16(7-9-17)29-20-14-21-30-24(34)23(25(35)33(21)15-28-20)22-18(26)4-3-5-19(22)27/h3-9,14-15,29,35H,2,10-13H2,1H3

AuxInfo 1/0/N:24,25,1,6,7,4,5,2,3,22,23,20,21,13,14,10,9,11,12,16,18,8,15,19,17,34,35,26,31,27,30,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;d18s19;s9s20s21;s14s17s18;s22s23s25;s10s16;d19;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s31;s33;/rC:-2.5959,-2.5197,0;3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-1.7262,-3.0134,0;-2.6003,-1.5145,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;-.8609,-2.5121,0;-1.735,-1.003,0;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;3.4735,.0022,0;.8679,-1.5035,0;1.7358,0,0;;3.4706,5.7602,0;5.2054,5.7607,0;3.4703,6.7653,0;5.2051,6.7658,0;4.337,9.273,0;4.3373,8.273,0;3.4748,-1.0035,0;.8679,.5078,0;4.3381,5.2628,0;1.7371,-1.0057,0;4.3376,7.273,0;4.3394,.5024,0;-.8675,.4975,0;.8676,-2.5035,0;.0066,-3.0096,0;-1.7394,-.003,0;-3.0275,-2.7722,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;-1.7241,-3.5134,0;-3.0351,-1.2677,0;2.5999,1.0067,0;2.6037,-2.0046,0;3.3006,5.29,0;2.9781,5.8464,0;5.6978,5.8472,0;5.3756,5.2906,0;2.9781,6.6774,0;3.2974,7.2344,0;5.3778,7.235,0;5.6974,6.6781,0;3.837,9.2729,0;4.837,9.2732,0;4.3369,9.773,0;4.8373,8.2732,0;3.8373,8.2729,0;4.7725,.2526,0;1.3005,-2.7536,0;

Duplicates CHEMBL5194173_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.sdf

Formula	C₂₅H₂₄Cl₂N₆O₂
MW	511.41
InChIKey	VLOUJHUBJJTELU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	4.7303
PSA	86
MR	147.347
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.03373
PM7_Total_Energy_ev	-5634.19145
PM7_Electronic_Energy_ev	-48569.53373
PM7_Dipole_Debye	9.16676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	488.39
PM7_COSMO_Volue_cubic_ang	574.88
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	3.444966925920222
OPENEYE_Name	3-(2,6-dichlorophenyl)-8-[4-(4-ethylpiperazin-1-yl)anilino]-4-hydroxy-pyrimido[1,6-a]pyrimidin-2-one
SMILES	c1cc(c(c(c1)Cl)c2c(n3cnc(cc3nc2=O)Nc4ccc(cc4)N5CCN(CC5)CC)O)Cl
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1c(Cl)cccc1Cl
InChI	1/C25H24Cl2N6O2/c1-2-31-10-12-32(13-11-31)17-8-6-16(7-9-17)29-20-14-21-30-24(34)23(25(35)33(21)15-28-20)22-18(26)4-3-5-19(22)27/h3-9,14-15,29,35H,2,10-13H2,1H3
InChI_3D	1S/C25H24Cl2N6O2/c1-2-31-10-12-32(13-11-31)17-8-6-16(7-9-17)29-20-14-21-30-24(34)23(25(35)33(21)15-28-20)22-18(26)4-3-5-19(22)27/h3-9,14-15,29,35H,2,10-13H2,1H3
AuxInfo	1/0/N:24,25,1,6,7,4,5,2,3,22,23,20,21,13,14,10,9,11,12,16,18,8,15,19,17,34,35,26,31,27,30,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;d18s19;s9s20s21;s14s17s18;s22s23s25;s10s16;d19;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s31;s33;/rC:-2.5959,-2.5197,0;3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-1.7262,-3.0134,0;-2.6003,-1.5145,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;-.8609,-2.5121,0;-1.735,-1.003,0;2.6012,.5067,0;2.6038,-1.5046,0;0,-1.0057,0;3.4735,.0022,0;.8679,-1.5035,0;1.7358,0,0;;3.4706,5.7602,0;5.2054,5.7607,0;3.4703,6.7653,0;5.2051,6.7658,0;4.337,9.273,0;4.3373,8.273,0;3.4748,-1.0035,0;.8679,.5078,0;4.3381,5.2628,0;1.7371,-1.0057,0;4.3376,7.273,0;4.3394,.5024,0;-.8675,.4975,0;.8676,-2.5035,0;.0066,-3.0096,0;-1.7394,-.003,0;-3.0275,-2.7722,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;-1.7241,-3.5134,0;-3.0351,-1.2677,0;2.5999,1.0067,0;2.6037,-2.0046,0;3.3006,5.29,0;2.9781,5.8464,0;5.6978,5.8472,0;5.3756,5.2906,0;2.9781,6.6774,0;3.2974,7.2344,0;5.3778,7.235,0;5.6974,6.6781,0;3.837,9.2729,0;4.837,9.2732,0;4.3369,9.773,0;4.8373,8.2732,0;3.8373,8.2729,0;4.7725,.2526,0;1.3005,-2.7536,0;
Duplicates	CHEMBL5194173_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t0.sdf