CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02567 (2843)

Formula C₂₁H₁₆Cl₂N₄OS

MW 443.35

InChIKey VAARYSWULJUGST-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.8408

PSA 85.11

MR 121.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.0123

PM7_Total_Energy_ev -4545.47272

PM7_Electronic_Energy_ev -36980.45383

PM7_Dipole_Debye 3.60324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 409.3

PM7_COSMO_Volue_cubic_ang 487.82

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.3060509309967143

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

SMILES c1cc(cc(c1)SC)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C

Canonical_SMILES CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,17,7,8,9,11,12,18,13,14,10,15,19,16,28,29,22,25,23,24,26,27/E:(7,8)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOSClClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;;s8d16;d15s16;s15s19s20;s11s16;d19;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:-6.0743,1.4979,0;2.5963,2.5167,0;-5.2097,.9954,0;-6.9448,.9953,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0774,-.5072,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9508,-.0098,0;.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;;-.8711,-1.5011,0;-7.8169,-1.5098,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8169,-.5098,0;-.0056,3.0096,0;1.7369,.001,0;-6.0736,1.9979,0;3.0282,2.7687,0;-4.7767,1.2454,0;-7.3771,1.2466,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0759,-1.0072,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.3169,-1.5098,0;-8.3169,-1.5097,0;-7.8169,-2.0098,0;-4.3394,-1.0034,0;

Duplicates DB02567

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.sdf

Formula	C₂₁H₁₆Cl₂N₄OS
MW	443.35
InChIKey	VAARYSWULJUGST-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.8408
PSA	85.11
MR	121.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.0123
PM7_Total_Energy_ev	-4545.47272
PM7_Electronic_Energy_ev	-36980.45383
PM7_Dipole_Debye	3.60324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	409.3
PM7_COSMO_Volue_cubic_ang	487.82
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.3060509309967143
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1)SC)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C
Canonical_SMILES	CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,17,7,8,9,11,12,18,13,14,10,15,19,16,28,29,22,25,23,24,26,27/E:(7,8)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOSClClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;;s8d16;d15s16;s15s19s20;s11s16;d19;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s25;/rC:-6.0743,1.4979,0;2.5963,2.5167,0;-5.2097,.9954,0;-6.9448,.9953,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0774,-.5072,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9508,-.0098,0;.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;;-.8711,-1.5011,0;-7.8169,-1.5098,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8169,-.5098,0;-.0056,3.0096,0;1.7369,.001,0;-6.0736,1.9979,0;3.0282,2.7687,0;-4.7767,1.2454,0;-7.3771,1.2466,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0759,-1.0072,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.3169,-1.5098,0;-8.3169,-1.5097,0;-7.8169,-2.0098,0;-4.3394,-1.0034,0;
Duplicates	DB02567
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02567.sdf