CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188297 (2530267)

Formula C₂₅H₂₈N₆O₃

MW 460.53

InChIKey BBSLRRWTGBLAON-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.0243

PSA 119.81

MR 130.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.37766

PM7_Total_Energy_ev -5448.85219

PM7_Electronic_Energy_ev -43758.21285

PM7_Dipole_Debye 4.60736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 512.21

PM7_COSMO_Volue_cubic_ang 557.88

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 2.9173438253415482

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-[(~{E})-[2-(~{N}-phenylanilino)pyrimidin-5-yl]methyleneamino]octanamide

SMILES c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C=NNC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)N/N=C/c1cnc(nc1)N(c1ccccc1)c1ccccc1

InChI 1/C25H28N6O3/c32-23(15-9-1-2-10-16-24(33)30-34)29-28-19-20-17-26-25(27-18-20)31(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,17-19,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C25H28N6O3/c32-23(15-9-1-2-10-16-24(33)30-34)29-28-19-20-17-26-25(27-18-20)31(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,17-19,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/b28-19+

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,22,23,7,8,9,10,20,21,11,12,17,13,14,15,18,19,16,26,27,28,29,30,31,32,33,34/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(21,22)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11s12;d7s8;d9s10;;s13;;;s18;s19;s20;s21;s22;s23s24;s11d16;d12s16;w17;s18s28;s19;s14s15s16;d18;d19;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s34;/rC:2.6131,5.263,0;5.205,-.0101,0;3.4792,4.763,0;1.7442,4.768,0;4.3389,-.5102,0;5.2108,.9899,0;3.4763,3.7578,0;1.7413,3.7628,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7279,-3.0024,0;-7.7852,-6.5108,0;-2.5932,-3.5036,0;-6.9199,-6.0096,0;-3.4586,-4.0048,0;-6.0546,-5.5084,0;-4.3239,-4.506,0;-5.1892,-5.0072,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-7.7839,-7.5108,0;2.6023,1.5026,0;-.8612,-3.5012,0;-8.652,-6.012,0;-8.6492,-8.012,0;2.6146,5.763,0;5.6373,-.2614,0;3.9126,5.0124,0;1.3123,5.0199,0;4.3382,-1.0102,0;5.6449,1.238,0;3.9093,3.5078,0;1.3068,3.5153,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2987,-.2518,0;-2.3426,-3.9363,0;-2.8438,-3.0709,0;-7.1705,-5.5769,0;-6.6693,-6.4422,0;-3.208,-4.4375,0;-3.7092,-3.5721,0;-6.3052,-5.0757,0;-5.804,-5.941,0;-4.0733,-4.9386,0;-4.5745,-4.0733,0;-5.4398,-4.5745,0;-4.9386,-5.4398,0;-2.1626,-1.753,0;-7.3505,-7.7602,0;-8.6485,-8.512,0;

Duplicates CHEMBL5188297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.sdf

Formula	C₂₅H₂₈N₆O₃
MW	460.53
InChIKey	BBSLRRWTGBLAON-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.0243
PSA	119.81
MR	130.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.37766
PM7_Total_Energy_ev	-5448.85219
PM7_Electronic_Energy_ev	-43758.21285
PM7_Dipole_Debye	4.60736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	512.21
PM7_COSMO_Volue_cubic_ang	557.88
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	2.9173438253415482
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-[(~{E})-[2-(~{N}-phenylanilino)pyrimidin-5-yl]methyleneamino]octanamide
SMILES	c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C=NNC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)N/N=C/c1cnc(nc1)N(c1ccccc1)c1ccccc1
InChI	1/C25H28N6O3/c32-23(15-9-1-2-10-16-24(33)30-34)29-28-19-20-17-26-25(27-18-20)31(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,17-19,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C25H28N6O3/c32-23(15-9-1-2-10-16-24(33)30-34)29-28-19-20-17-26-25(27-18-20)31(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,17-19,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/b28-19+
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,22,23,7,8,9,10,20,21,11,12,17,13,14,15,18,19,16,26,27,28,29,30,31,32,33,34/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(21,22)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11s12;d7s8;d9s10;;s13;;;s18;s19;s20;s21;s22;s23s24;s11d16;d12s16;w17;s18s28;s19;s14s15s16;d18;d19;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s34;/rC:2.6131,5.263,0;5.205,-.0101,0;3.4792,4.763,0;1.7442,4.768,0;4.3389,-.5102,0;5.2108,.9899,0;3.4763,3.7578,0;1.7413,3.7628,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7279,-3.0024,0;-7.7852,-6.5108,0;-2.5932,-3.5036,0;-6.9199,-6.0096,0;-3.4586,-4.0048,0;-6.0546,-5.5084,0;-4.3239,-4.506,0;-5.1892,-5.0072,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-7.7839,-7.5108,0;2.6023,1.5026,0;-.8612,-3.5012,0;-8.652,-6.012,0;-8.6492,-8.012,0;2.6146,5.763,0;5.6373,-.2614,0;3.9126,5.0124,0;1.3123,5.0199,0;4.3382,-1.0102,0;5.6449,1.238,0;3.9093,3.5078,0;1.3068,3.5153,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2987,-.2518,0;-2.3426,-3.9363,0;-2.8438,-3.0709,0;-7.1705,-5.5769,0;-6.6693,-6.4422,0;-3.208,-4.4375,0;-3.7092,-3.5721,0;-6.3052,-5.0757,0;-5.804,-5.941,0;-4.0733,-4.9386,0;-4.5745,-4.0733,0;-5.4398,-4.5745,0;-4.9386,-5.4398,0;-2.1626,-1.753,0;-7.3505,-7.7602,0;-8.6485,-8.512,0;
Duplicates	CHEMBL5188297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188297.sdf