CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195362_p0_t0 (2538067)

Formula C₂₅H₂₆N₆O₂

MW 442.52

InChIKey MYMJUEKSDXOFML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

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 0

XLogP3 0

XLogP 2.43

logP 3.4235

PSA 86

MR 137.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.11243

PM7_Total_Energy_ev -5127.04908

PM7_Electronic_Energy_ev -43361.66335

PM7_Dipole_Debye 9.54468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 461.82

PM7_COSMO_Volue_cubic_ang 523.82

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 6.536

PM7_Global_Hardness_ev 3.268

PM7_Global_Softness_ev 0.30599755201958384

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.817

PM7_Electrophilicity_ev 3.3783049265605873

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

SMILES c1ccc(cc1)c2c(n3cnc(cc3nc2=O)Nc4ccc(cc4)N5CCN(CC5)CC)O

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1ccccc1

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/h3-11,16-17,27,33H,2,12-15H2,1H3

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/h3-11,16-17,27,33H,2,12-15H2,1H3

AuxInfo 1/0/N:24,25,1,2,3,4,5,8,9,6,7,22,23,20,21,13,14,10,12,11,16,18,15,19,17,26,31,27,30,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;d18s19;s11s20s21;s14s17s18;s22s23s25;s12s16;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s31;s33;/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;3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;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;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;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 CHEMBL5195362_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.sdf

Formula	C₂₅H₂₆N₆O₂
MW	442.52
InChIKey	MYMJUEKSDXOFML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
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	0
XLogP3	0
XLogP	2.43
logP	3.4235
PSA	86
MR	137.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.11243
PM7_Total_Energy_ev	-5127.04908
PM7_Electronic_Energy_ev	-43361.66335
PM7_Dipole_Debye	9.54468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	461.82
PM7_COSMO_Volue_cubic_ang	523.82
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	6.536
PM7_Global_Hardness_ev	3.268
PM7_Global_Softness_ev	0.30599755201958384
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.817
PM7_Electrophilicity_ev	3.3783049265605873
OPENEYE_Name	8-[4-(4-ethylpiperazin-1-yl)anilino]-4-hydroxy-3-phenyl-pyrimido[1,6-a]pyrimidin-2-one
SMILES	c1ccc(cc1)c2c(n3cnc(cc3nc2=O)Nc4ccc(cc4)N5CCN(CC5)CC)O
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)Nc1ncn2c(c1)nc(=O)c(c2O)c1ccccc1
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/h3-11,16-17,27,33H,2,12-15H2,1H3
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/h3-11,16-17,27,33H,2,12-15H2,1H3
AuxInfo	1/0/N:24,25,1,2,3,4,5,8,9,6,7,22,23,20,21,13,14,10,12,11,16,18,15,19,17,26,31,27,30,28,29,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;d15;s13;s15;;;s20;s21;;s24;d14s16;d18s19;s11s20s21;s14s17s18;s22s23s25;s12s16;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s31;s33;/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;3.471,3.7651,0;5.206,3.7656,0;3.4713,2.7599,0;5.2063,2.7604,0;-.8653,-1.5069,0;4.3384,4.2628,0;4.3389,2.2524,0;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;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;3.0383,4.0156,0;5.6386,4.0163,0;3.0376,2.5111,0;5.6401,2.5118,0;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	CHEMBL5195362_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195362_p0_t0.sdf