CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189110_p0_t1 (2531148)

Formula C₂₇H₂₈Cl₂N₆O₄

MW 571.46

InChIKey LMAOCRKCESVHKE-CWNWUFOINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 4.9617

PSA 105.66

MR 161.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.56112

PM7_Total_Energy_ev -6521.56397

PM7_Electronic_Energy_ev -59111.69862

PM7_Dipole_Debye 61.29971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.602

PM7_LUMO_Energy_ev -2.634

PM7_COSMO_Area_square_ang 537.42

PM7_COSMO_Volue_cubic_ang 631.89

PM7_Electron_Affinity_ev 2.634

PM7_Ionization_Energy_ev 6.602

PM7_Energy_Gap_ev 3.968

PM7_Global_Hardness_ev 1.984

PM7_Global_Softness_ev 0.5040322580645161

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.496

PM7_Electrophilicity_ev 5.374476814516129

OPENEYE_Name 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-8-[4-(4-ethylpiperazin-4-ium-1-yl)anilino]-4-oxo-pyrimido[1,6-a]pyrimidin-2-olate

SMILES c1cc(ccc1N2CC[NH+](CC2)CC)Nc3cc4nc(c(c(=O)n4cn3)c5c(c(cc(c5Cl)OC)OC)Cl)[O-]

Canonical_SMILES COc1cc(OC)c(c(c1Cl)c1c(O)nc2n(c1=O)cnc(c2)Nc1ccc(cc1)N1CC[NH+](CC1)CC)Cl

InChI 1/C27H28Cl2N6O4/c1-4-33-9-11-34(12-10-33)17-7-5-16(6-8-17)31-20-14-21-32-26(36)23(27(37)35(21)15-30-20)22-24(28)18(38-2)13-19(39-3)25(22)29/h5-8,13-15,31,36H,4,9-12H2,1-3H3/f/h36h,33H

InChI_3D 1S/C27H28Cl2N6O4/c1-4-33-9-11-34(12-10-33)17-7-5-16(6-8-17)31-20-14-21-32-26(36)23(27(37)35(21)15-30-20)22-24(28)18(38-2)13-19(39-3)25(22)29/h5-8,13-15,31,36H,4,9-12H2,1-3H3/p+1

AuxInfo 1/1/N:24,25,26,27,3,4,1,2,22,23,20,21,5,13,14,8,7,9,10,16,18,6,15,11,12,17,19,38,39,28,32,29,33,30,31,34,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)(28,29)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;;;s6;d13;d15;s13;s15;;;s20;s21;;;;s24;d14s16;s17d18;s7s20s21;s14s18s19;s8s16;s22s23s27;s17;d19;s9s25;s10s26;s11;s12;s1;s2;s3;s4;s5;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-2.6049,-2.5042,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;-2.6004,-1.5042,0;-1.7351,-3.0082,0;-1.7351,-1.003,0;-.8609,-2.5121,0;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;-3.4642,-.0029,0;-2.6079,-4.5043,0;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;-3.4657,-1.0029,0;-1.7396,-4.0081,0;-1.735,-.003,0;.0043,-3.0134,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;-3.0386,-2.7529,0;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;-2.9642,-.0036,0;-3.9642,-.0021,0;-3.4634,.4971,0;-2.8559,-4.0701,0;-2.3598,-4.9384,0;-3.042,-4.7523,0;11.3648,-2.691,0;11.189,-1.7066,0;4.3393,1.0024,0;9.7244,-2.9766,0;

Duplicates CHEMBL5189110_p0_t1;CHEMBL5189110_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.sdf

Formula	C₂₇H₂₈Cl₂N₆O₄
MW	571.46
InChIKey	LMAOCRKCESVHKE-CWNWUFOINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	4.9617
PSA	105.66
MR	161.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.56112
PM7_Total_Energy_ev	-6521.56397
PM7_Electronic_Energy_ev	-59111.69862
PM7_Dipole_Debye	61.29971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.602
PM7_LUMO_Energy_ev	-2.634
PM7_COSMO_Area_square_ang	537.42
PM7_COSMO_Volue_cubic_ang	631.89
PM7_Electron_Affinity_ev	2.634
PM7_Ionization_Energy_ev	6.602
PM7_Energy_Gap_ev	3.968
PM7_Global_Hardness_ev	1.984
PM7_Global_Softness_ev	0.5040322580645161
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.496
PM7_Electrophilicity_ev	5.374476814516129
OPENEYE_Name	3-(2,6-dichloro-3,5-dimethoxy-phenyl)-8-[4-(4-ethylpiperazin-4-ium-1-yl)anilino]-4-oxo-pyrimido[1,6-a]pyrimidin-2-olate
SMILES	c1cc(ccc1N2CC[NH+](CC2)CC)Nc3cc4nc(c(c(=O)n4cn3)c5c(c(cc(c5Cl)OC)OC)Cl)[O-]
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)c1c(O)nc2n(c1=O)cnc(c2)Nc1ccc(cc1)N1CC[NH+](CC1)CC)Cl
InChI	1/C27H28Cl2N6O4/c1-4-33-9-11-34(12-10-33)17-7-5-16(6-8-17)31-20-14-21-32-26(36)23(27(37)35(21)15-30-20)22-24(28)18(38-2)13-19(39-3)25(22)29/h5-8,13-15,31,36H,4,9-12H2,1-3H3/f/h36h,33H
InChI_3D	1S/C27H28Cl2N6O4/c1-4-33-9-11-34(12-10-33)17-7-5-16(6-8-17)31-20-14-21-32-26(36)23(27(37)35(21)15-30-20)22-24(28)18(38-2)13-19(39-3)25(22)29/h5-8,13-15,31,36H,4,9-12H2,1-3H3/p+1
AuxInfo	1/1/N:24,25,26,27,3,4,1,2,22,23,20,21,5,13,14,8,7,9,10,16,18,6,15,11,12,17,19,38,39,28,32,29,33,30,31,34,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)(28,29)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;;;s6;d13;d15;s13;s15;;;s20;s21;;;;s24;d14s16;s17d18;s7s20s21;s14s18s19;s8s16;s22s23s27;s17;d19;s9s25;s10s26;s11;s12;s1;s2;s3;s4;s5;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-2.6049,-2.5042,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;-2.6004,-1.5042,0;-1.7351,-3.0082,0;-1.7351,-1.003,0;-.8609,-2.5121,0;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;-3.4642,-.0029,0;-2.6079,-4.5043,0;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;-3.4657,-1.0029,0;-1.7396,-4.0081,0;-1.735,-.003,0;.0043,-3.0134,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;-3.0386,-2.7529,0;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;-2.9642,-.0036,0;-3.9642,-.0021,0;-3.4634,.4971,0;-2.8559,-4.0701,0;-2.3598,-4.9384,0;-3.042,-4.7523,0;11.3648,-2.691,0;11.189,-1.7066,0;4.3393,1.0024,0;9.7244,-2.9766,0;
Duplicates	CHEMBL5189110_p0_t1;CHEMBL5189110_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t1.sdf