CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15106_p0 (12241)

Formula C₂₄H₂₈N₆O₃S

MW 480.58

InChIKey TTZSNFLLYPYKIL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 5.3279

PSA 120.62

MR 133.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.50057

PM7_Total_Energy_ev -5503.96028

PM7_Electronic_Energy_ev -52975.4137

PM7_Dipole_Debye 7.90723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 439.71

PM7_COSMO_Volue_cubic_ang 582.88

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.595529469790382

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)Nc2nccc(n2)Oc3ccc4c(c3)cc([nH]4)C)CS(=O)(=O)NCCN(C)C

Canonical_SMILES CN(CCNS(=O)(=O)Cc1cccc(c1)Nc1nccc(n1)Oc1ccc2c(c1)cc([nH]2)C)C

InChI 1/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/f/h28H

InChI_3D 1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)

AuxInfo 1/1/N:19,20,21,1,2,4,5,3,6,10,23,24,8,9,7,22,16,12,11,14,15,13,17,18,25,29,27,28,26,30,31,32,33,34/E:(2,3)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s7s8;s2d9;s3d11;d4s9;s5d7;d8;s6;;s16;;;s12;;s23;s10d18;d17s18;s13s16;s14s18;s23;s20s21s24;;;s15s17;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:-4.3354,-1.4937,0;-5.2007,-1.995,0;.868,1.5138,0;-3.4656,-1.9976,0;0,1.0058,0;.0043,-1.9976,0;.868,-.4978,0;2.6938,-.3125,0;-4.3353,-3.4989,0;.0057,-3.0027,0;1.736,-.0012,0;-5.2051,-2.995,0;1.736,1.0058,0;-3.4611,-3.0027,0;;3.2858,.5023,0;-.8639,-1.5013,0;-1.7291,-3.0052,0;4.2858,.5024,0;-11.2687,-3.4775,0;-10.3983,-1.98,0;-6.0726,-3.4925,0;-8.6721,-3.985,0;-9.5366,-3.4825,0;-.861,-3.5114,0;-1.7305,-2.0001,0;2.6938,1.3169,0;-2.5958,-3.504,0;-7.8075,-4.4875,0;-10.4012,-2.98,0;-6.4425,-4.8575,0;-7.4375,-3.1225,0;-.8653,-.5013,0;-6.94,-3.99,0;-4.3354,-.9937,0;-5.6334,-1.7444,0;.868,2.0138,0;-3.033,-1.7469,0;-.4337,1.2545,0;.4366,-1.7464,0;.8677,-.9978,0;2.8483,-.788,0;-4.3375,-3.9989,0;.4398,-3.2508,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-11.0199,-3.9112,0;-11.5174,-3.0437,0;-11.7024,-3.7262,0;-10.8983,-1.9785,0;-9.8983,-1.9814,0;-10.3969,-1.48,0;-5.8238,-3.9262,0;-6.3213,-3.0588,0;-8.9233,-4.4173,0;-8.4208,-3.5527,0;-9.7879,-3.9148,0;-9.2854,-3.0502,0;2.8483,1.7924,0;-2.5966,-4.004,0;-7.8089,-4.9875,0;

Duplicates DB15106_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.sdf

Formula	C₂₄H₂₈N₆O₃S
MW	480.58
InChIKey	TTZSNFLLYPYKIL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	5.3279
PSA	120.62
MR	133.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.50057
PM7_Total_Energy_ev	-5503.96028
PM7_Electronic_Energy_ev	-52975.4137
PM7_Dipole_Debye	7.90723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	439.71
PM7_COSMO_Volue_cubic_ang	582.88
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.595529469790382
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)Nc2nccc(n2)Oc3ccc4c(c3)cc([nH]4)C)CS(=O)(=O)NCCN(C)C
Canonical_SMILES	CN(CCNS(=O)(=O)Cc1cccc(c1)Nc1nccc(n1)Oc1ccc2c(c1)cc([nH]2)C)C
InChI	1/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/f/h28H
InChI_3D	1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)
AuxInfo	1/1/N:19,20,21,1,2,4,5,3,6,10,23,24,8,9,7,22,16,12,11,14,15,13,17,18,25,29,27,28,26,30,31,32,33,34/E:(2,3)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s7s8;s2d9;s3d11;d4s9;s5d7;d8;s6;;s16;;;s12;;s23;s10d18;d17s18;s13s16;s14s18;s23;s20s21s24;;;s15s17;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;/rC:-4.3354,-1.4937,0;-5.2007,-1.995,0;.868,1.5138,0;-3.4656,-1.9976,0;0,1.0058,0;.0043,-1.9976,0;.868,-.4978,0;2.6938,-.3125,0;-4.3353,-3.4989,0;.0057,-3.0027,0;1.736,-.0012,0;-5.2051,-2.995,0;1.736,1.0058,0;-3.4611,-3.0027,0;;3.2858,.5023,0;-.8639,-1.5013,0;-1.7291,-3.0052,0;4.2858,.5024,0;-11.2687,-3.4775,0;-10.3983,-1.98,0;-6.0726,-3.4925,0;-8.6721,-3.985,0;-9.5366,-3.4825,0;-.861,-3.5114,0;-1.7305,-2.0001,0;2.6938,1.3169,0;-2.5958,-3.504,0;-7.8075,-4.4875,0;-10.4012,-2.98,0;-6.4425,-4.8575,0;-7.4375,-3.1225,0;-.8653,-.5013,0;-6.94,-3.99,0;-4.3354,-.9937,0;-5.6334,-1.7444,0;.868,2.0138,0;-3.033,-1.7469,0;-.4337,1.2545,0;.4366,-1.7464,0;.8677,-.9978,0;2.8483,-.788,0;-4.3375,-3.9989,0;.4398,-3.2508,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-11.0199,-3.9112,0;-11.5174,-3.0437,0;-11.7024,-3.7262,0;-10.8983,-1.9785,0;-9.8983,-1.9814,0;-10.3969,-1.48,0;-5.8238,-3.9262,0;-6.3213,-3.0588,0;-8.9233,-4.4173,0;-8.4208,-3.5527,0;-9.7879,-3.9148,0;-9.2854,-3.0502,0;2.8483,1.7924,0;-2.5966,-4.004,0;-7.8089,-4.9875,0;
Duplicates	DB15106_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p0.sdf