CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195362_p0_t1 (2538068)

Formula C₂₅H₂₆N₆O₂

MW 442.52

InChIKey AKYXCPMCVJRDNM-KVLMUJICNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

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 0

XLogP3 0

XLogP 2.63

logP 3.6377

PSA 87.2

MR 138.289

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.22079

PM7_Total_Energy_ev -5124.7527

PM7_Electronic_Energy_ev -43421.96291

PM7_Dipole_Debye 63.26426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.102

PM7_LUMO_Energy_ev -2.632

PM7_COSMO_Area_square_ang 460.8

PM7_COSMO_Volue_cubic_ang 520.99

PM7_Electron_Affinity_ev 2.632

PM7_Ionization_Energy_ev 6.102

PM7_Energy_Gap_ev 3.47

PM7_Global_Hardness_ev 1.735

PM7_Global_Softness_ev 0.5763688760806917

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -0.43375

PM7_Electrophilicity_ev 5.495875792507205

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

SMILES c1ccc(cc1)c2c(nc3cc(ncn3c2=O)Nc4ccc(cc4)N5CC[NH+](CC5)CC)[O-]

Canonical_SMILES CC[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(c(c2=O)c1ccccc1)O

InChI 1/C25H26N6O2/c1-2-29-12-14-30(15-13-29)20-10-8-19(9-11-20)27-21-16-22-28-24(32)23(18-6-4-3-5-7-18)25(33)31(22)17-26-21/h3-11,16-17,27,32H,2,12-15H2,1H3/f/h32h,29H

InChI_3D 1S/C25H26N6O2/c1-2-29-12-14-30(15-13-29)20-10-8-19(9-11-20)27-21-16-22-28-24(32)23(18-6-4-3-5-7-18)25(33)31(22)17-26-21/h3-11,16-17,27,32H,2,12-15H2,1H3/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,5,8,9,6,7,22,23,20,21,13,14,10,12,11,16,18,15,17,19,26,30,27,31,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;s17d18;s11s20s21;s14s18s19;s12s16;s22s23s25;s17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;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;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;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 CHEMBL5195362_p0_t1;CHEMBL5195362_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.sdf

Formula	C₂₅H₂₆N₆O₂
MW	442.52
InChIKey	AKYXCPMCVJRDNM-KVLMUJICNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
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	0
XLogP3	0
XLogP	2.63
logP	3.6377
PSA	87.2
MR	138.289
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.22079
PM7_Total_Energy_ev	-5124.7527
PM7_Electronic_Energy_ev	-43421.96291
PM7_Dipole_Debye	63.26426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.102
PM7_LUMO_Energy_ev	-2.632
PM7_COSMO_Area_square_ang	460.8
PM7_COSMO_Volue_cubic_ang	520.99
PM7_Electron_Affinity_ev	2.632
PM7_Ionization_Energy_ev	6.102
PM7_Energy_Gap_ev	3.47
PM7_Global_Hardness_ev	1.735
PM7_Global_Softness_ev	0.5763688760806917
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-0.43375
PM7_Electrophilicity_ev	5.495875792507205
OPENEYE_Name	8-[4-(4-ethylpiperazin-4-ium-1-yl)anilino]-4-oxo-3-phenyl-pyrimido[1,6-a]pyrimidin-2-olate
SMILES	c1ccc(cc1)c2c(nc3cc(ncn3c2=O)Nc4ccc(cc4)N5CC[NH+](CC5)CC)[O-]
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(c(c2=O)c1ccccc1)O
InChI	1/C25H26N6O2/c1-2-29-12-14-30(15-13-29)20-10-8-19(9-11-20)27-21-16-22-28-24(32)23(18-6-4-3-5-7-18)25(33)31(22)17-26-21/h3-11,16-17,27,32H,2,12-15H2,1H3/f/h32h,29H
InChI_3D	1S/C25H26N6O2/c1-2-29-12-14-30(15-13-29)20-10-8-19(9-11-20)27-21-16-22-28-24(32)23(18-6-4-3-5-7-18)25(33)31(22)17-26-21/h3-11,16-17,27,32H,2,12-15H2,1H3/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,5,8,9,6,7,22,23,20,21,13,14,10,12,11,16,18,15,17,19,26,30,27,31,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;s17d18;s11s20s21;s14s18s19;s12s16;s22s23s25;s17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;6.0824,-1.5048,0;6.9495,-.002,0;5.2118,-1.0025,0;6.0788,.5003,0;-.8653,-1.5069,0;6.9469,-1.0021,0;5.2056,.0027,0;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;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;6.0833,-2.0048,0;7.3828,.2475,0;4.7795,-1.2539,0;6.0802,1.0003,0;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	CHEMBL5195362_p0_t1;CHEMBL5195362_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t1.sdf