CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193137_p0 (2535601)

Formula C₂₅H₂₅ClN₆O₄

MW 508.96

InChIKey XFDLZPVEEQEQIU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.57

logP 3.6977

PSA 126.41

MR 136.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.38742

PM7_Total_Energy_ev -5971.85162

PM7_Electronic_Energy_ev -54600.58539

PM7_Dipole_Debye 2.42196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 485.97

PM7_COSMO_Volue_cubic_ang 581.58

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.930650134622445

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

SMILES c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)N)NC)OC

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1OC

InChI 1/C25H25ClN6O4/c1-28-25-30-10-15-8-18(24(33)32(23(15)31-25)11-21-35-12-16(27)13-36-21)17-6-5-14(9-19(17)26)22-20(34-2)4-3-7-29-22/h3-10,16,21H,11-13,27H2,1-2H3,(H,28,30,31)/f/h28H

InChI_3D 1S/C25H25ClN6O4/c1-28-25-30-10-15-8-18(24(33)32(23(15)31-25)11-21-35-12-16(27)13-36-21)17-6-5-14(9-19(17)26)22-20(34-2)4-3-7-29-22/h3-10,16,21H,11-13,27H2,1-2H3,(H,28,30,31)/t16-,21-

AuxInfo 1/1/N:23,24,1,4,2,3,6,16,5,7,25,19,20,8,10,21,9,17,12,11,22,13,14,18,15,36,30,31,26,27,28,29,32,35,33,34/E:(12,13)(35,36)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;;;s22;d6s13;s7d15;d14s15;s14s18s25;s21;s15s23;d18;s19s22;s20s22;s11s24;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;/rC:5.1963,4.0237,0;1.7272,3.0114,0;.8614,2.5111,0;5.1951,3.0237,0;2.5996,1.5115,0;4.3249,4.5248,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;4.3314,2.5197,0;1.7337,1.001,0;3.46,3.0208,0;-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;-4.3387,-1.5034,0;5.2022,1.0224,0;-.8711,-1.5011,0;3.4524,4.0259,0;-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;4.3346,1.5197,0;1.7369,.001,0;5.6293,4.2738,0;1.7256,3.5114,0;.4279,2.7604,0;5.6286,2.7744,0;3.0341,1.2642,0;4.3256,5.0248,0;-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;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;5.4508,1.4562,0;4.9536,.5886,0;5.636,.7738,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;

Duplicates CHEMBL5193137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.sdf

Formula	C₂₅H₂₅ClN₆O₄
MW	508.96
InChIKey	XFDLZPVEEQEQIU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.57
logP	3.6977
PSA	126.41
MR	136.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.38742
PM7_Total_Energy_ev	-5971.85162
PM7_Electronic_Energy_ev	-54600.58539
PM7_Dipole_Debye	2.42196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	485.97
PM7_COSMO_Volue_cubic_ang	581.58
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.930650134622445
OPENEYE_Name	8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methoxy-2-pyridyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)N)NC)OC
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1OC
InChI	1/C25H25ClN6O4/c1-28-25-30-10-15-8-18(24(33)32(23(15)31-25)11-21-35-12-16(27)13-36-21)17-6-5-14(9-19(17)26)22-20(34-2)4-3-7-29-22/h3-10,16,21H,11-13,27H2,1-2H3,(H,28,30,31)/f/h28H
InChI_3D	1S/C25H25ClN6O4/c1-28-25-30-10-15-8-18(24(33)32(23(15)31-25)11-21-35-12-16(27)13-36-21)17-6-5-14(9-19(17)26)22-20(34-2)4-3-7-29-22/h3-10,16,21H,11-13,27H2,1-2H3,(H,28,30,31)/t16-,21-
AuxInfo	1/1/N:23,24,1,4,2,3,6,16,5,7,25,19,20,8,10,21,9,17,12,11,22,13,14,18,15,36,30,31,26,27,28,29,32,35,33,34/E:(12,13)(35,36)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;;;s22;d6s13;s7d15;d14s15;s14s18s25;s21;s15s23;d18;s19s22;s20s22;s11s24;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;/rC:5.1963,4.0237,0;1.7272,3.0114,0;.8614,2.5111,0;5.1951,3.0237,0;2.5996,1.5115,0;4.3249,4.5248,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;4.3314,2.5197,0;1.7337,1.001,0;3.46,3.0208,0;-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;-4.3387,-1.5034,0;5.2022,1.0224,0;-.8711,-1.5011,0;3.4524,4.0259,0;-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;4.3346,1.5197,0;1.7369,.001,0;5.6293,4.2738,0;1.7256,3.5114,0;.4279,2.7604,0;5.6286,2.7744,0;3.0341,1.2642,0;4.3256,5.0248,0;-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;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;5.4508,1.4562,0;4.9536,.5886,0;5.636,.7738,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;
Duplicates	CHEMBL5193137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193137_p0.sdf