CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194766_p0 (2537404)

Formula C₂₅H₂₅ClN₆O₃

MW 492.96

InChIKey JRCJXODVUXPOGA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

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 0

XLogP3 0

XLogP 2.01

logP 3.9975

PSA 117.18

MR 135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.05889

PM7_Total_Energy_ev -5677.21491

PM7_Electronic_Energy_ev -51827.58376

PM7_Dipole_Debye 2.07639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 474.06

PM7_COSMO_Volue_cubic_ang 569.66

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.0247230191673786

OPENEYE_Name 8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methyl-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)C

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)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)/f/h28H

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)/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;

Duplicates CHEMBL5194766_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.sdf

Formula	C₂₅H₂₅ClN₆O₃
MW	492.96
InChIKey	JRCJXODVUXPOGA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
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	0
XLogP3	0
XLogP	2.01
logP	3.9975
PSA	117.18
MR	135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.05889
PM7_Total_Energy_ev	-5677.21491
PM7_Electronic_Energy_ev	-51827.58376
PM7_Dipole_Debye	2.07639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	474.06
PM7_COSMO_Volue_cubic_ang	569.66
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.0247230191673786
OPENEYE_Name	8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(3-methyl-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)C
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)N)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)/f/h28H
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)/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7078,-6.7913,0;-2.5738,-6.7961,0;-4.7735,-.254,0;
Duplicates	CHEMBL5194766_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194766_p0.sdf