CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06831_t0 (6141)

Formula C₂₁H₁₅ClN₆O₂S

MW 450.9

InChIKey UMMYTDJYDSTEMB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.0063

PSA 123.88

MR 120.292

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.07218

PM7_Total_Energy_ev -4931.12271

PM7_Electronic_Energy_ev -44968.40575

PM7_Dipole_Debye 2.26539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 366.07

PM7_COSMO_Volue_cubic_ang 486.76

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 3.530102110745614

OPENEYE_Name 5-chloro-3-(2-methoxyphenyl)-2-(9~{H}-purin-6-ylsulfanylmethyl)quinazolin-4-one

SMILES c1ccc(c(c1)n2c(=O)c3c(cccc3Cl)nc2CSc4c5c(ncn4)[nH]cn5)OC

Canonical_SMILES COc1ccccc1n1c(CSc2ncnc3c2nc[nH]3)nc2c(c1=O)c(Cl)ccc2

InChI 1/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)/f/h24H

InChI_3D 1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)

AuxInfo 1/1/N:20,1,2,3,7,4,5,6,21,9,8,15,12,13,14,19,10,11,16,17,18,31,24,26,22,23,25,27,28,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;;s4d10;d5;d6s13;d7s10;d11;s11;s10;;;s19;d8s16;s8d17;d9s11;s12d19;s9s16;s13s18s19;d18;s14s20;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s26;/rC:6.0759,-.4927,0;6.0817,-1.4927,0;0,1.0056,0;.8679,1.5135,0;5.2099,.0073,0;5.2126,-1.9978,0;;4.9859,4.8971,0;8.2718,4.3959,0;1.7371,0,0;6.7222,3.8918,0;1.7358,1.0056,0;4.3408,-.4978,0;4.3377,-1.5029,0;.8679,-.4977,0;6.7219,4.8989,0;5.8543,3.3836,0;2.6038,-.4989,0;3.4735,1.0079,0;3.476,-3.0054,0;4.9888,1.8834,0;5.8537,5.3952,0;4.9862,3.8913,0;7.6801,3.5811,0;2.6012,1.5123,0;7.6796,5.2105,0;3.4748,.0023,0;2.6037,-1.4989,0;3.4732,-2.0054,0;5.8546,2.3836,0;.8676,-1.4977,0;6.5082,-.2415,0;6.5158,-1.7408,0;-.4337,1.2543,0;.8679,2.0135,0;5.2092,.5073,0;5.2155,-2.4978,0;-.4326,-.2506,0;4.5531,5.1475,0;8.7718,4.396,0;3.976,-3.004,0;2.976,-3.0068,0;3.4775,-3.5054,0;5.2389,1.4504,0;4.7386,2.3163,0;7.8339,5.6861,0;

Duplicates DB06831_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.sdf

Formula	C₂₁H₁₅ClN₆O₂S
MW	450.9
InChIKey	UMMYTDJYDSTEMB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.0063
PSA	123.88
MR	120.292
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.07218
PM7_Total_Energy_ev	-4931.12271
PM7_Electronic_Energy_ev	-44968.40575
PM7_Dipole_Debye	2.26539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	366.07
PM7_COSMO_Volue_cubic_ang	486.76
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	3.530102110745614
OPENEYE_Name	5-chloro-3-(2-methoxyphenyl)-2-(9~{H}-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILES	c1ccc(c(c1)n2c(=O)c3c(cccc3Cl)nc2CSc4c5c(ncn4)[nH]cn5)OC
Canonical_SMILES	COc1ccccc1n1c(CSc2ncnc3c2nc[nH]3)nc2c(c1=O)c(Cl)ccc2
InChI	1/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)/f/h24H
InChI_3D	1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
AuxInfo	1/1/N:20,1,2,3,7,4,5,6,21,9,8,15,12,13,14,19,10,11,16,17,18,31,24,26,22,23,25,27,28,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;;s4d10;d5;d6s13;d7s10;d11;s11;s10;;;s19;d8s16;s8d17;d9s11;s12d19;s9s16;s13s18s19;d18;s14s20;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s26;/rC:6.0759,-.4927,0;6.0817,-1.4927,0;0,1.0056,0;.8679,1.5135,0;5.2099,.0073,0;5.2126,-1.9978,0;;4.9859,4.8971,0;8.2718,4.3959,0;1.7371,0,0;6.7222,3.8918,0;1.7358,1.0056,0;4.3408,-.4978,0;4.3377,-1.5029,0;.8679,-.4977,0;6.7219,4.8989,0;5.8543,3.3836,0;2.6038,-.4989,0;3.4735,1.0079,0;3.476,-3.0054,0;4.9888,1.8834,0;5.8537,5.3952,0;4.9862,3.8913,0;7.6801,3.5811,0;2.6012,1.5123,0;7.6796,5.2105,0;3.4748,.0023,0;2.6037,-1.4989,0;3.4732,-2.0054,0;5.8546,2.3836,0;.8676,-1.4977,0;6.5082,-.2415,0;6.5158,-1.7408,0;-.4337,1.2543,0;.8679,2.0135,0;5.2092,.5073,0;5.2155,-2.4978,0;-.4326,-.2506,0;4.5531,5.1475,0;8.7718,4.396,0;3.976,-3.004,0;2.976,-3.0068,0;3.4775,-3.5054,0;5.2389,1.4504,0;4.7386,2.3163,0;7.8339,5.6861,0;
Duplicates	DB06831_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06831_t0.sdf