CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189110_p0_t0 (2531147)

Formula C₂₇H₂₈Cl₂N₆O₄

MW 571.46

InChIKey LCOIHTXXFBCGND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

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 3.37

logP 4.7475

PSA 104.46

MR 160.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68609

PM7_Total_Energy_ev -6523.73891

PM7_Electronic_Energy_ev -58986.51375

PM7_Dipole_Debye 9.6848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 541.47

PM7_COSMO_Volue_cubic_ang 637.55

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 6.511

PM7_Global_Hardness_ev 3.2555

PM7_Global_Softness_ev 0.3071724773460298

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.813875

PM7_Electrophilicity_ev 3.393441906005222

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

SMILES c1cc(ccc1N2CCN(CC2)CC)Nc3cc4nc(=O)c(c(n4cn3)O)c5c(c(cc(c5Cl)OC)OC)Cl

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1c(Cl)c(OC)cc(c1Cl)OC

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/h5-8,13-15,31,37H,4,9-12H2,1-3H3

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/h5-8,13-15,31,37H,4,9-12H2,1-3H3

AuxInfo 1/0/N:24,25,26,27,3,4,1,2,22,23,20,21,5,13,14,8,7,9,10,16,18,6,15,11,12,19,17,38,39,28,33,29,32,30,31,34,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)(28,29)(38,39)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;;;s6;d13;d15;s13;s15;;;s20;s21;;;;s24;d14s16;d18s19;s7s20s21;s14s17s18;s22s23s27;s8s16;d19;s17;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;s33;s35;/rC:3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-2.6049,-2.5042,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;-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;.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;-3.4642,-.0029,0;-2.6079,-4.5043,0;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;-3.4657,-1.0029,0;-1.7396,-4.0081,0;-1.735,-.003,0;.0043,-3.0134,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;-3.0386,-2.7529,0;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;-3.9642,-.0021,0;-2.9642,-.0036,0;-3.4634,.4971,0;-2.8559,-4.0701,0;-2.3598,-4.9384,0;-3.042,-4.7523,0;4.8373,8.2732,0;3.8373,8.2729,0;4.7725,.2526,0;1.3005,-2.7536,0;

Duplicates CHEMBL5189110_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.sdf

Formula	C₂₇H₂₈Cl₂N₆O₄
MW	571.46
InChIKey	LCOIHTXXFBCGND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
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	3.37
logP	4.7475
PSA	104.46
MR	160.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68609
PM7_Total_Energy_ev	-6523.73891
PM7_Electronic_Energy_ev	-58986.51375
PM7_Dipole_Debye	9.6848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	541.47
PM7_COSMO_Volue_cubic_ang	637.55
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	6.511
PM7_Global_Hardness_ev	3.2555
PM7_Global_Softness_ev	0.3071724773460298
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.813875
PM7_Electrophilicity_ev	3.393441906005222
OPENEYE_Name	3-(2,6-dichloro-3,5-dimethoxy-phenyl)-8-[4-(4-ethylpiperazin-1-yl)anilino]-4-hydroxy-pyrimido[1,6-a]pyrimidin-2-one
SMILES	c1cc(ccc1N2CCN(CC2)CC)Nc3cc4nc(=O)c(c(n4cn3)O)c5c(c(cc(c5Cl)OC)OC)Cl
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1c(Cl)c(OC)cc(c1Cl)OC
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/h5-8,13-15,31,37H,4,9-12H2,1-3H3
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/h5-8,13-15,31,37H,4,9-12H2,1-3H3
AuxInfo	1/0/N:24,25,26,27,3,4,1,2,22,23,20,21,5,13,14,8,7,9,10,16,18,6,15,11,12,19,17,38,39,28,33,29,32,30,31,34,35,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)(28,29)(38,39)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;;;s6;d13;d15;s13;s15;;;s20;s21;;;;s24;d14s16;d18s19;s7s20s21;s14s17s18;s22s23s27;s8s16;d19;s17;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;s33;s35;/rC:3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-2.6049,-2.5042,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;-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;.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;-3.4642,-.0029,0;-2.6079,-4.5043,0;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;-3.4657,-1.0029,0;-1.7396,-4.0081,0;-1.735,-.003,0;.0043,-3.0134,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;-3.0386,-2.7529,0;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;-3.9642,-.0021,0;-2.9642,-.0036,0;-3.4634,.4971,0;-2.8559,-4.0701,0;-2.3598,-4.9384,0;-3.042,-4.7523,0;4.8373,8.2732,0;3.8373,8.2729,0;4.7725,.2526,0;1.3005,-2.7536,0;
Duplicates	CHEMBL5189110_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189110_p0_t0.sdf