CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104357 (4520)

Formula C₂₅H₂₃Cl₂N₅O₂

MW 496.4

InChIKey WHPSRWXDXFWLHF-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 5.6009

PSA 80.12

MR 137.571

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.22327

PM7_Total_Energy_ev -5436.43719

PM7_Electronic_Energy_ev -47301.92027

PM7_Dipole_Debye 4.54582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 474.44

PM7_COSMO_Volue_cubic_ang 563.81

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.462277880063125

OPENEYE_Name 4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-~{N},~{N}-diethyl-benzamide

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)C(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)c1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C25H23Cl2N5O2/c1-4-32(5-2)23(33)15-9-11-17(12-10-15)29-25-28-14-16-13-18(24(34)31(3)22(16)30-25)21-19(26)7-6-8-20(21)27/h6-14H,4-5H2,1-3H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C25H23Cl2N5O2/c1-4-32(5-2)23(33)15-9-11-17(12-10-15)29-25-28-14-16-13-18(24(34)31(3)22(16)30-25)21-19(26)7-6-8-20(21)27/h6-14H,4-5H2,1-3H3,(H,28,29,30)

AuxInfo 1/1/N:21,22,23,24,25,1,6,7,2,3,4,5,17,8,11,9,12,18,13,14,10,15,20,19,16,33,34,26,29,27,28,30,32,31/E:(1,2)(4,5)(7,8)(9,10)(11,12)(19,20)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;s11;;;;s21;s22;s8d16;d15s16;s15s19s23;s12s16;s20s24s25;d19;d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:2.5963,2.5167,0;-6.0855,1.5018,0;-6.9508,-.002,0;-5.2142,1.0005,0;-6.0796,-.5033,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9493,.9981,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-8.4661,1.8709,0;-9.3286,-.6303,0;-11.0649,2.3672,0;-.8711,-1.5011,0;-9.33,.3697,0;-10.1982,1.8685,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-9.3314,1.3697,0;.866,-.5001,0;-8.4675,2.8709,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0869,2.0018,0;-7.3838,-.252,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-8.8286,-.6296,0;-9.8286,-.631,0;-9.3279,-1.1303,0;-11.3143,1.9339,0;-10.8155,2.8006,0;-11.4983,2.6166,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-9.83,.369,0;-8.83,.3704,0;-9.9488,2.3018,0;-10.4476,1.4351,0;-4.3394,-1.0034,0;

Duplicates CHEMBL104357

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.sdf

Formula	C₂₅H₂₃Cl₂N₅O₂
MW	496.4
InChIKey	WHPSRWXDXFWLHF-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	5.6009
PSA	80.12
MR	137.571
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.22327
PM7_Total_Energy_ev	-5436.43719
PM7_Electronic_Energy_ev	-47301.92027
PM7_Dipole_Debye	4.54582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	474.44
PM7_COSMO_Volue_cubic_ang	563.81
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.462277880063125
OPENEYE_Name	4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-~{N},~{N}-diethyl-benzamide
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)C(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)c1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C25H23Cl2N5O2/c1-4-32(5-2)23(33)15-9-11-17(12-10-15)29-25-28-14-16-13-18(24(34)31(3)22(16)30-25)21-19(26)7-6-8-20(21)27/h6-14H,4-5H2,1-3H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C25H23Cl2N5O2/c1-4-32(5-2)23(33)15-9-11-17(12-10-15)29-25-28-14-16-13-18(24(34)31(3)22(16)30-25)21-19(26)7-6-8-20(21)27/h6-14H,4-5H2,1-3H3,(H,28,29,30)
AuxInfo	1/1/N:21,22,23,24,25,1,6,7,2,3,4,5,17,8,11,9,12,18,13,14,10,15,20,19,16,33,34,26,29,27,28,30,32,31/E:(1,2)(4,5)(7,8)(9,10)(11,12)(19,20)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;s11;;;;s21;s22;s8d16;d15s16;s15s19s23;s12s16;s20s24s25;d19;d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:2.5963,2.5167,0;-6.0855,1.5018,0;-6.9508,-.002,0;-5.2142,1.0005,0;-6.0796,-.5033,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9493,.9981,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-8.4661,1.8709,0;-9.3286,-.6303,0;-11.0649,2.3672,0;-.8711,-1.5011,0;-9.33,.3697,0;-10.1982,1.8685,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-9.3314,1.3697,0;.866,-.5001,0;-8.4675,2.8709,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0869,2.0018,0;-7.3838,-.252,0;-4.7823,1.2523,0;-6.0803,-1.0033,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-8.8286,-.6296,0;-9.8286,-.631,0;-9.3279,-1.1303,0;-11.3143,1.9339,0;-10.8155,2.8006,0;-11.4983,2.6166,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-9.83,.369,0;-8.83,.3704,0;-9.9488,2.3018,0;-10.4476,1.4351,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL104357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104357.sdf