CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194644_p0 (2537271)

Formula C₂₅H₂₄ClFN₆O₃

MW 510.96

InChIKey PTVQIBSBMWRMNS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.09

logP 4.1366

PSA 117.18

MR 134.958

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.58405

PM7_Total_Energy_ev -6129.24825

PM7_Electronic_Energy_ev -54461.65653

PM7_Dipole_Debye 4.3058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 483.49

PM7_COSMO_Volue_cubic_ang 574.88

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.056176600441501

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

SMILES c1cc(c(cc1c2c(ccc(n2)C)F)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)N)NC

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)c(=O)c(c2)c1ccc(cc1Cl)c1nc(C)ccc1F

InChI 1/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/f/h29H

InChI_3D 1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21-

AuxInfo 1/1/N:23,24,4,1,2,3,16,5,6,25,19,20,13,7,9,21,8,17,11,10,22,12,14,18,15,36,35,30,31,26,27,28,29,32,33,34/E:(11,12)(35,36)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;d6;s3;s5d8;s7d10;s4;s9;;s9;s8d16;s17;;;s19s20;;s13;;s22;s6d15;s12d13;d14s15;s14s18s25;s21;s15s24;d18;s19s22;s20s22;s10;s11;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;/rC:2.5997,1.5012,0;1.7338,1.001,0;4.3427,4.4993,0;5.2096,4.0008,0;1.7361,3.0062,0;-2.6069,1.5113,0;2.6053,2.5012,0;.8646,1.5059,0;-1.739,1.0035,0;3.4746,4.0028,0;.8614,2.5111,0;3.4734,2.9976,0;5.2084,2.9956,0;-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;6.7255,2.1233,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;-3.4748,1.0035,0;4.3403,2.4889,0;-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;2.6099,4.5051,0;-.0033,3.0134,0;3.0321,1.25,0;1.7332,.501,0;4.3432,4.9993,0;5.6425,4.2509,0;1.7389,3.5061,0;-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;6.9747,2.5567,0;6.4762,1.6898,0;7.1589,1.874,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;

Duplicates CHEMBL5194644_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.sdf

Formula	C₂₅H₂₄ClFN₆O₃
MW	510.96
InChIKey	PTVQIBSBMWRMNS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.09
logP	4.1366
PSA	117.18
MR	134.958
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.58405
PM7_Total_Energy_ev	-6129.24825
PM7_Electronic_Energy_ev	-54461.65653
PM7_Dipole_Debye	4.3058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	483.49
PM7_COSMO_Volue_cubic_ang	574.88
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.056176600441501
OPENEYE_Name	8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-fluoro-6-methyl-2-pyridyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(cc1c2c(ccc(n2)C)F)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)N)NC
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)c(=O)c(c2)c1ccc(cc1Cl)c1nc(C)ccc1F
InChI	1/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/f/h29H
InChI_3D	1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21-
AuxInfo	1/1/N:23,24,4,1,2,3,16,5,6,25,19,20,13,7,9,21,8,17,11,10,22,12,14,18,15,36,35,30,31,26,27,28,29,32,33,34/E:(11,12)(35,36)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;d6;s3;s5d8;s7d10;s4;s9;;s9;s8d16;s17;;;s19s20;;s13;;s22;s6d15;s12d13;d14s15;s14s18s25;s21;s15s24;d18;s19s22;s20s22;s10;s11;s1;s2;s3;s4;s5;s6;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;/rC:2.5997,1.5012,0;1.7338,1.001,0;4.3427,4.4993,0;5.2096,4.0008,0;1.7361,3.0062,0;-2.6069,1.5113,0;2.6053,2.5012,0;.8646,1.5059,0;-1.739,1.0035,0;3.4746,4.0028,0;.8614,2.5111,0;3.4734,2.9976,0;5.2084,2.9956,0;-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;6.7255,2.1233,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;-3.4748,1.0035,0;4.3403,2.4889,0;-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;2.6099,4.5051,0;-.0033,3.0134,0;3.0321,1.25,0;1.7332,.501,0;4.3432,4.9993,0;5.6425,4.2509,0;1.7389,3.5061,0;-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;6.9747,2.5567,0;6.4762,1.6898,0;7.1589,1.874,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;
Duplicates	CHEMBL5194644_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194644_p0.sdf