CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17041_t1 (13293)

Formula C₂₄H₂₁Cl₂N₅O₂

MW 482.37

InChIKey XZEJMVDCQZRHLN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.0205

PSA 72.28

MR 135.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.37194

PM7_Total_Energy_ev -5285.55978

PM7_Electronic_Energy_ev -44110.12383

PM7_Dipole_Debye 2.63869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.946

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 458.79

PM7_COSMO_Volue_cubic_ang 535.61

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 7.946

PM7_Energy_Gap_ev 6.828

PM7_Global_Hardness_ev 3.414

PM7_Global_Softness_ev 0.29291154071470415

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.8535

PM7_Electrophilicity_ev 3.008058582308143

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-2-(4-morpholinoanilino)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)N5CCOCC5)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(cc1)N1CCOCC1)Cl

InChI 1/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)

AuxInfo 1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,13,14,16,9,10,15,11,12,8,17,18,19,32,33,27,26,25,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8d13;s13d14;s16;s15;;;;s20;s21;;d17s19;s9s19;s14d19;s10s20s21;s17s18s24;d18;s22s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:2.5963,2.5167,0;-6.0707,-.5084,0;-5.2054,.9954,0;-6.942,-.0071,0;-6.0766,1.4967,0;1.7272,3.0114,0;2.5996,1.5115,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.8614,2.5111,0;1.7337,1.001,0;-.8736,1.5102,0;-2.6069,1.5113,0;-.0013,1.0057,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-8.68,.9931,0;-7.8146,2.4969,0;-9.5512,1.4944,0;-8.6858,2.9982,0;-.8711,-1.5011,0;-2.6069,-.5,0;-4.3401,-.5034,0;-3.4748,1.0035,0;-7.8161,1.4968,0;-.871,-.5011,0;.866,-.5001,0;-9.5586,2.4996,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0693,-1.0084,0;-4.7723,1.2454,0;-7.3739,-.2589,0;-6.0758,1.9967,0;1.7256,3.5114,0;3.0341,1.2642,0;-.8749,2.0102,0;-2.6069,2.0113,0;-8.3573,.6111,0;-9.0004,.6093,0;-7.6438,2.9668,0;-7.3222,2.4098,0;-9.7206,1.024,0;-10.0441,1.5786,0;-9.0063,3.3821,0;-8.3642,3.3811,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-4.3394,-1.0034,0;

Duplicates DB17041_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.sdf

Formula	C₂₄H₂₁Cl₂N₅O₂
MW	482.37
InChIKey	XZEJMVDCQZRHLN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.0205
PSA	72.28
MR	135.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.37194
PM7_Total_Energy_ev	-5285.55978
PM7_Electronic_Energy_ev	-44110.12383
PM7_Dipole_Debye	2.63869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.946
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	458.79
PM7_COSMO_Volue_cubic_ang	535.61
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	7.946
PM7_Energy_Gap_ev	6.828
PM7_Global_Hardness_ev	3.414
PM7_Global_Softness_ev	0.29291154071470415
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.8535
PM7_Electrophilicity_ev	3.008058582308143
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(4-morpholinoanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)N5CCOCC5)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(cc1)N1CCOCC1)Cl
InChI	1/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
AuxInfo	1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,13,14,16,9,10,15,11,12,8,17,18,19,32,33,27,26,25,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8d13;s13d14;s16;s15;;;;s20;s21;;d17s19;s9s19;s14d19;s10s20s21;s17s18s24;d18;s22s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:2.5963,2.5167,0;-6.0707,-.5084,0;-5.2054,.9954,0;-6.942,-.0071,0;-6.0766,1.4967,0;1.7272,3.0114,0;2.5996,1.5115,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.8614,2.5111,0;1.7337,1.001,0;-.8736,1.5102,0;-2.6069,1.5113,0;-.0013,1.0057,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-8.68,.9931,0;-7.8146,2.4969,0;-9.5512,1.4944,0;-8.6858,2.9982,0;-.8711,-1.5011,0;-2.6069,-.5,0;-4.3401,-.5034,0;-3.4748,1.0035,0;-7.8161,1.4968,0;-.871,-.5011,0;.866,-.5001,0;-9.5586,2.4996,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0693,-1.0084,0;-4.7723,1.2454,0;-7.3739,-.2589,0;-6.0758,1.9967,0;1.7256,3.5114,0;3.0341,1.2642,0;-.8749,2.0102,0;-2.6069,2.0113,0;-8.3573,.6111,0;-9.0004,.6093,0;-7.6438,2.9668,0;-7.3222,2.4098,0;-9.7206,1.024,0;-10.0441,1.5786,0;-9.0063,3.3821,0;-8.3642,3.3811,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-4.3394,-1.0034,0;
Duplicates	DB17041_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t1.sdf