CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194766_p7 (2537405)

Formula C₂₅H₂₆ClN₆O₃

MW 493.97

InChIKey JRCJXODVUXPOGA-OUFDEQJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.5804

PSA 118.8

MR 136.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.07905

PM7_Total_Energy_ev -5683.93136

PM7_Electronic_Energy_ev -52449.55722

PM7_Dipole_Debye 28.64558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.872

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 474.5

PM7_COSMO_Volue_cubic_ang 572.28

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 10.872

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -7.4615

PM7_Electronigativity_ev 7.4615

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 8.162143710599619

OPENEYE_Name [2-[[6-[2-chloro-4-(3-methyl-2-pyridyl)phenyl]-2-(methylamino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]-1,3-dioxan-5-yl]ammonium

SMILES c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC)C

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1C

InChI 1/C25H25ClN6O3/c1-14-4-3-7-29-22(14)15-5-6-18(20(26)9-15)19-8-16-10-30-25(28-2)31-23(16)32(24(19)33)11-21-34-12-17(27)13-35-21/h3-10,17,21H,11-13,27H2,1-2H3,(H,28,30,31)/p+1/fC25H26ClN6O3/h27-28H/q+1

InChI_3D 1S/C25H25ClN6O3/c1-14-4-3-7-29-22(14)15-5-6-18(20(26)9-15)19-8-16-10-30-25(28-2)31-23(16)32(24(19)33)11-21-34-12-17(27)13-35-21/h3-10,17,21H,11-13,27H2,1-2H3,(H,28,30,31)/p+1/t17-,21-

AuxInfo 1/1/N:23,24,1,4,2,3,6,16,5,7,25,19,20,11,8,10,21,9,17,12,22,13,14,18,15,35,30,31,26,27,28,29,32,33,34/E:(12,13)(34,35)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;s11;;s22;d6s13;s7d15;d14s15;s14s18s25;s21;s15s24;d18;s19s22;s20s22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;s30;/rC:5.8441,4.4017,0;1.7272,3.0114,0;.8614,2.5111,0;5.8429,3.4017,0;2.5996,1.5115,0;4.9727,4.9028,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;4.9792,2.8977,0;1.7337,1.001,0;4.1078,3.3988,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.4993,-3.8505,0;-1.1661,-4.961,0;-2.152,-4.7937,0;-.8713,-3.2511,0;4.9823,1.8977,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;4.1001,4.4039,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-2.1422,-6.5437,0;-4.3401,-.5034,0;.866,-.5001,0;-1.8607,-3.0746,0;-.524,-4.1943,0;1.7369,.001,0;6.277,4.6518,0;1.7256,3.5114,0;.4279,2.7604,0;6.2764,3.1524,0;3.0341,1.2642,0;4.9733,5.4028,0;-2.6069,2.0113,0;-.8749,2.0102,0;-2.9309,-4.103,0;-2.8236,-3.4699,0;-.7324,-5.2097,0;-1.3349,-5.4316,0;-2.644,-4.8828,0;-.3791,-3.1634,0;4.4824,1.8961,0;5.4823,1.8993,0;4.9839,1.3977,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.6422,-6.5409,0;-2.6422,-6.5465,0;-4.7735,-.254,0;-2.1394,-7.0437,0;

Duplicates CHEMBL5194766_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.sdf

Formula	C₂₅H₂₆ClN₆O₃
MW	493.97
InChIKey	JRCJXODVUXPOGA-OUFDEQJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.5804
PSA	118.8
MR	136.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.07905
PM7_Total_Energy_ev	-5683.93136
PM7_Electronic_Energy_ev	-52449.55722
PM7_Dipole_Debye	28.64558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.872
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	474.5
PM7_COSMO_Volue_cubic_ang	572.28
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	10.872
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-7.4615
PM7_Electronigativity_ev	7.4615
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	8.162143710599619
OPENEYE_Name	[2-[[6-[2-chloro-4-(3-methyl-2-pyridyl)phenyl]-2-(methylamino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]-1,3-dioxan-5-yl]ammonium
SMILES	c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC)C
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1C
InChI	1/C25H25ClN6O3/c1-14-4-3-7-29-22(14)15-5-6-18(20(26)9-15)19-8-16-10-30-25(28-2)31-23(16)32(24(19)33)11-21-34-12-17(27)13-35-21/h3-10,17,21H,11-13,27H2,1-2H3,(H,28,30,31)/p+1/fC25H26ClN6O3/h27-28H/q+1
InChI_3D	1S/C25H25ClN6O3/c1-14-4-3-7-29-22(14)15-5-6-18(20(26)9-15)19-8-16-10-30-25(28-2)31-23(16)32(24(19)33)11-21-34-12-17(27)13-35-21/h3-10,17,21H,11-13,27H2,1-2H3,(H,28,30,31)/p+1/t17-,21-
AuxInfo	1/1/N:23,24,1,4,2,3,6,16,5,7,25,19,20,11,8,10,21,9,17,12,22,13,14,18,15,35,30,31,26,27,28,29,32,33,34/E:(12,13)(34,35)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;s11;;s22;d6s13;s7d15;d14s15;s14s18s25;s21;s15s24;d18;s19s22;s20s22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;s30;/rC:5.8441,4.4017,0;1.7272,3.0114,0;.8614,2.5111,0;5.8429,3.4017,0;2.5996,1.5115,0;4.9727,4.9028,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;4.9792,2.8977,0;1.7337,1.001,0;4.1078,3.3988,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.4993,-3.8505,0;-1.1661,-4.961,0;-2.152,-4.7937,0;-.8713,-3.2511,0;4.9823,1.8977,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;4.1001,4.4039,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-2.1422,-6.5437,0;-4.3401,-.5034,0;.866,-.5001,0;-1.8607,-3.0746,0;-.524,-4.1943,0;1.7369,.001,0;6.277,4.6518,0;1.7256,3.5114,0;.4279,2.7604,0;6.2764,3.1524,0;3.0341,1.2642,0;4.9733,5.4028,0;-2.6069,2.0113,0;-.8749,2.0102,0;-2.9309,-4.103,0;-2.8236,-3.4699,0;-.7324,-5.2097,0;-1.3349,-5.4316,0;-2.644,-4.8828,0;-.3791,-3.1634,0;4.4824,1.8961,0;5.4823,1.8993,0;4.9839,1.3977,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.6422,-6.5409,0;-2.6422,-6.5465,0;-4.7735,-.254,0;-2.1394,-7.0437,0;
Duplicates	CHEMBL5194766_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p7.sdf