CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194173_p0_t1 (2536755)

Formula C₂₅H₂₄Cl₂N₆O₂

MW 511.41

InChIKey JVKLSXSQXWWRFH-NPSIBKKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

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 3.86

logP 4.9445

PSA 87.2

MR 148.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.69417

PM7_Total_Energy_ev -5632.00251

PM7_Electronic_Energy_ev -48607.96763

PM7_Dipole_Debye 61.93795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.527

PM7_LUMO_Energy_ev -2.626

PM7_COSMO_Area_square_ang 488.42

PM7_COSMO_Volue_cubic_ang 572.62

PM7_Electron_Affinity_ev 2.626

PM7_Ionization_Energy_ev 6.527

PM7_Energy_Gap_ev 3.901

PM7_Global_Hardness_ev 1.9505

PM7_Global_Softness_ev 0.5126890540886953

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.487625

PM7_Electrophilicity_ev 5.3689700717764675

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

SMILES c1cc(c(c(c1)Cl)c2c(nc3cc(ncn3c2=O)Nc4ccc(cc4)N5CC[NH+](CC5)CC)[O-])Cl

Canonical_SMILES CC[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(c(c2=O)c1c(Cl)cccc1Cl)O

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/h3-9,14-15,29,34H,2,10-13H2,1H3/f/h34h,31H

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/h3-9,14-15,29,34H,2,10-13H2,1H3/p+1

AuxInfo 1/1/N:24,25,1,6,7,4,5,2,3,22,23,20,21,13,14,10,9,11,12,16,18,8,15,17,19,34,35,26,30,27,31,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;s17d18;s9s20s21;s14s18s19;s10s16;s22s23s25;s17;d19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-2.5959,-2.5197,0;6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-1.7262,-3.0134,0;-2.6003,-1.5145,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;-.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;;1.7358,0,0;.8679,-1.5035,0;8.6775,-.9992,0;7.8105,-2.5018,0;9.5481,-1.5015,0;8.6811,-3.0041,0;12.2614,-2.023,0;11.2769,-2.1988,0;3.4748,-1.0035,0;.8679,.5078,0;7.813,-1.5018,0;1.7371,-1.0057,0;4.3394,.5024,0;9.5542,-2.5065,0;-.8675,.4975,0;.8676,-2.5035,0;.0066,-3.0096,0;-1.7394,-.003,0;-3.0275,-2.7722,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;-1.7241,-3.5134,0;-3.0351,-1.2677,0;2.5999,1.0067,0;2.6037,-2.0046,0;8.3553,-.6169,0;8.9985,-.6158,0;7.6392,-2.9716,0;7.3183,-2.4142,0;9.7181,-1.0313,0;10.0409,-1.5863,0;9.0011,-3.3883,0;8.3591,-3.3866,0;12.1735,-1.5308,0;12.3493,-2.5152,0;12.7536,-1.9351,0;11.3648,-2.691,0;11.189,-1.7066,0;4.3393,1.0024,0;9.7244,-2.9766,0;

Duplicates CHEMBL5194173_p0_t1;CHEMBL5194173_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.sdf

Formula	C₂₅H₂₄Cl₂N₆O₂
MW	511.41
InChIKey	JVKLSXSQXWWRFH-NPSIBKKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
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	3.86
logP	4.9445
PSA	87.2
MR	148.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.69417
PM7_Total_Energy_ev	-5632.00251
PM7_Electronic_Energy_ev	-48607.96763
PM7_Dipole_Debye	61.93795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.527
PM7_LUMO_Energy_ev	-2.626
PM7_COSMO_Area_square_ang	488.42
PM7_COSMO_Volue_cubic_ang	572.62
PM7_Electron_Affinity_ev	2.626
PM7_Ionization_Energy_ev	6.527
PM7_Energy_Gap_ev	3.901
PM7_Global_Hardness_ev	1.9505
PM7_Global_Softness_ev	0.5126890540886953
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.487625
PM7_Electrophilicity_ev	5.3689700717764675
OPENEYE_Name	3-(2,6-dichlorophenyl)-8-[4-(4-ethylpiperazin-4-ium-1-yl)anilino]-4-oxo-pyrimido[1,6-a]pyrimidin-2-olate
SMILES	c1cc(c(c(c1)Cl)c2c(nc3cc(ncn3c2=O)Nc4ccc(cc4)N5CC[NH+](CC5)CC)[O-])Cl
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(c(c2=O)c1c(Cl)cccc1Cl)O
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/h3-9,14-15,29,34H,2,10-13H2,1H3/f/h34h,31H
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/h3-9,14-15,29,34H,2,10-13H2,1H3/p+1
AuxInfo	1/1/N:24,25,1,6,7,4,5,2,3,22,23,20,21,13,14,10,9,11,12,16,18,8,15,17,19,34,35,26,30,27,31,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;s17d18;s9s20s21;s14s18s19;s10s16;s22s23s25;s17;d19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-2.5959,-2.5197,0;6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-1.7262,-3.0134,0;-2.6003,-1.5145,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;-.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;;1.7358,0,0;.8679,-1.5035,0;8.6775,-.9992,0;7.8105,-2.5018,0;9.5481,-1.5015,0;8.6811,-3.0041,0;12.2614,-2.023,0;11.2769,-2.1988,0;3.4748,-1.0035,0;.8679,.5078,0;7.813,-1.5018,0;1.7371,-1.0057,0;4.3394,.5024,0;9.5542,-2.5065,0;-.8675,.4975,0;.8676,-2.5035,0;.0066,-3.0096,0;-1.7394,-.003,0;-3.0275,-2.7722,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;-1.7241,-3.5134,0;-3.0351,-1.2677,0;2.5999,1.0067,0;2.6037,-2.0046,0;8.3553,-.6169,0;8.9985,-.6158,0;7.6392,-2.9716,0;7.3183,-2.4142,0;9.7181,-1.0313,0;10.0409,-1.5863,0;9.0011,-3.3883,0;8.3591,-3.3866,0;12.1735,-1.5308,0;12.3493,-2.5152,0;12.7536,-1.9351,0;11.3648,-2.691,0;11.189,-1.7066,0;4.3393,1.0024,0;9.7244,-2.9766,0;
Duplicates	CHEMBL5194173_p0_t1;CHEMBL5194173_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194173_p0_t1.sdf