CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06589 (5933)

Formula C₂₁H₂₃N₇O₂S

MW 437.52

InChIKey CUIHSIWYWATEQL-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.9931

PSA 127.41

MR 121.5

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.65936

PM7_Total_Energy_ev -4958.5647

PM7_Electronic_Energy_ev -42357.39868

PM7_Dipole_Debye 5.35098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 427.65

PM7_COSMO_Volue_cubic_ang 498.66

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.5696787022501306

OPENEYE_Name 5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide

SMILES c1cc(cc2c1c(n(n2)C)C)N(c3ccnc(n3)Nc4ccc(c(c4)S(=O)(=O)N)C)C

Canonical_SMILES CN(c1ccc2c(c1)nn(c2C)C)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C

InChI 1/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/f/h24H,22H2

InChI_3D 1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)

AuxInfo 1/1/N:18,19,21,20,2,4,3,1,5,8,7,6,10,15,13,12,9,11,14,16,17,26,22,27,24,23,28,25,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d5;s1;s2;s6s9;s3d6;s4d7;s7d10;d9;s5;;s10;s15;;;s8d17;d11;d16s17;s15s20s23;;s13s17;s12s16s21;;;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:.868,-.4979,0;-5.8535,4.3699,0;;-5.8491,3.3699,0;-2.377,.3739,0;.868,1.5137,0;-4.114,3.3725,0;-3.246,-.1312,0;1.736,-.0013,0;-4.9837,4.8738,0;1.736,1.0058,0;0,1.0058,0;-4.9838,2.8686,0;-4.1095,4.3777,0;2.6938,-.3126,0;-2.3827,1.3739,0;-4.1177,1.3687,0;-4.9914,6.6238,0;3.0028,-1.2637,0;4.2858,.5023,0;-1.521,2.8764,0;-4.1206,.3637,0;2.6938,1.3168,0;-3.2487,1.8737,0;3.2858,.5022,0;-2.379,5.3802,0;-4.9838,1.8686,0;-1.5181,1.8764,0;-2.743,4.0136,0;-3.7455,5.7442,0;-3.2442,4.8789,0;.8677,-.9979,0;-6.2872,4.6186,0;-.4327,-.2506,0;-6.2818,3.1193,0;-1.9429,.1257,0;.868,2.0137,0;-3.6813,3.1219,0;-3.2431,-.6312,0;-5.4914,6.6216,0;-4.4914,6.626,0;-4.9936,7.1238,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.021,2.8749,0;-1.021,2.8778,0;-1.5225,3.3764,0;-1.9456,5.1308,0;-2.3797,5.8802,0;-5.4168,1.6186,0;

Duplicates DB06589

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.sdf

Formula	C₂₁H₂₃N₇O₂S
MW	437.52
InChIKey	CUIHSIWYWATEQL-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.9931
PSA	127.41
MR	121.5
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.65936
PM7_Total_Energy_ev	-4958.5647
PM7_Electronic_Energy_ev	-42357.39868
PM7_Dipole_Debye	5.35098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	427.65
PM7_COSMO_Volue_cubic_ang	498.66
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.5696787022501306
OPENEYE_Name	5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide
SMILES	c1cc(cc2c1c(n(n2)C)C)N(c3ccnc(n3)Nc4ccc(c(c4)S(=O)(=O)N)C)C
Canonical_SMILES	CN(c1ccc2c(c1)nn(c2C)C)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C
InChI	1/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/f/h24H,22H2
InChI_3D	1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
AuxInfo	1/1/N:18,19,21,20,2,4,3,1,5,8,7,6,10,15,13,12,9,11,14,16,17,26,22,27,24,23,28,25,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d5;s1;s2;s6s9;s3d6;s4d7;s7d10;d9;s5;;s10;s15;;;s8d17;d11;d16s17;s15s20s23;;s13s17;s12s16s21;;;s14s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:.868,-.4979,0;-5.8535,4.3699,0;;-5.8491,3.3699,0;-2.377,.3739,0;.868,1.5137,0;-4.114,3.3725,0;-3.246,-.1312,0;1.736,-.0013,0;-4.9837,4.8738,0;1.736,1.0058,0;0,1.0058,0;-4.9838,2.8686,0;-4.1095,4.3777,0;2.6938,-.3126,0;-2.3827,1.3739,0;-4.1177,1.3687,0;-4.9914,6.6238,0;3.0028,-1.2637,0;4.2858,.5023,0;-1.521,2.8764,0;-4.1206,.3637,0;2.6938,1.3168,0;-3.2487,1.8737,0;3.2858,.5022,0;-2.379,5.3802,0;-4.9838,1.8686,0;-1.5181,1.8764,0;-2.743,4.0136,0;-3.7455,5.7442,0;-3.2442,4.8789,0;.8677,-.9979,0;-6.2872,4.6186,0;-.4327,-.2506,0;-6.2818,3.1193,0;-1.9429,.1257,0;.868,2.0137,0;-3.6813,3.1219,0;-3.2431,-.6312,0;-5.4914,6.6216,0;-4.4914,6.626,0;-4.9936,7.1238,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.021,2.8749,0;-1.021,2.8778,0;-1.5225,3.3764,0;-1.9456,5.1308,0;-2.3797,5.8802,0;-5.4168,1.6186,0;
Duplicates	DB06589
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06589.sdf