CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09063_p0 (8707)

Formula C₂₈H₃₆ClN₅O₃S

MW 558.14

InChIKey VERWOWGGCGHDQE-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 7.9175

PSA 113.62

MR 158.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.04938

PM7_Total_Energy_ev -6185.8341

PM7_Electronic_Energy_ev -63568.91522

PM7_Dipole_Debye 4.8208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 522.99

PM7_COSMO_Volue_cubic_ang 672.03

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.8767879265091865

OPENEYE_Name 5-chloro-~{N}2-[2-isopropoxy-5-methyl-4-(4-piperidyl)phenyl]-~{N}4-(2-isopropylsulfonylphenyl)pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C

InChI 1/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)/f/h32-33H

InChI_3D 1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

AuxInfo 1/1/N:23,24,25,26,22,1,2,3,4,17,18,19,20,6,5,7,27,28,9,21,8,14,10,11,12,13,15,16,38,31,29,32,33,30,34,35,36,37/E:(1,2)(3,4)(10,11)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s6;s5d11;d4s10;d7;s14;;;;s17;s18;s8s17s18;s9;;;;;s23s24;s25s26;s7d16;d15s16;s19s20;s10s15;s11s16;;;s12s27;s13s28d34d35;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s31;s32;s33;/rC:4.1181,-2.3674,0;4.1239,-3.3674,0;3.252,-1.8674,0;3.2549,-3.8726,0;1.7486,4.7602,0;3.4808,3.7501,0;0,1.0051,0;2.6221,5.2577,0;3.4837,4.7501,0;2.3829,-2.3726,0;2.6073,3.2526,0;1.7368,3.7551,0;2.38,-3.3777,0;;.8674,-.4976,0;1.7348,1.0051,0;2.9873,7.9435,0;1.6491,6.8393,0;2.3476,8.7188,0;1.0093,7.6146,0;2.6348,7.0076,0;4.3526,5.2451,0;-1.51,3.8991,0;-1.152,2.5309,0;.1483,-3.5183,0;1.1534,-5.2474,0;-.6469,3.394,0;.6509,-4.3828,0;.8674,1.5126,0;1.7348,0,0;1.3553,8.5583,0;.8674,-1.4976,0;2.6023,1.5026,0;2.018,-4.7448,0;1.0129,-3.0157,0;.2162,2.889,0;1.5154,-3.8803,0;-.8653,-.5012,0;4.5503,-2.1161,0;4.558,-3.6155,0;3.2512,-1.3674,0;3.2578,-4.3726,0;1.3178,5.014,0;3.9127,3.4982,0;-.4337,1.2538,0;3.4178,7.6891,0;3.3122,8.3235,0;1.2142,6.5924,0;1.8171,6.3683,0;2.7831,8.9644,0;2.1823,9.1907,0;.5774,7.8665,0;.6855,7.2336,0;3.1264,6.9163,0;4.6001,4.8106,0;4.1052,5.6795,0;4.7871,5.4925,0;-1.7625,3.4675,0;-1.9415,4.1516,0;-1.2575,4.3306,0;-.7204,2.2784,0;-1.5835,2.7835,0;-1.4045,2.0994,0;.5806,-3.267,0;-.2839,-3.7696,0;-.1029,-3.086,0;1.5857,-4.9961,0;.7212,-5.4987,0;1.4047,-5.6797,0;-.3944,3.8256,0;.2186,-4.6341,0;1.0371,8.944,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB09063_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.sdf

Formula	C₂₈H₃₆ClN₅O₃S
MW	558.14
InChIKey	VERWOWGGCGHDQE-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	7.9175
PSA	113.62
MR	158.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.04938
PM7_Total_Energy_ev	-6185.8341
PM7_Electronic_Energy_ev	-63568.91522
PM7_Dipole_Debye	4.8208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	522.99
PM7_COSMO_Volue_cubic_ang	672.03
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.8767879265091865
OPENEYE_Name	5-chloro-~{N}2-[2-isopropoxy-5-methyl-4-(4-piperidyl)phenyl]-~{N}4-(2-isopropylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C
InChI	1/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)/f/h32-33H
InChI_3D	1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
AuxInfo	1/1/N:23,24,25,26,22,1,2,3,4,17,18,19,20,6,5,7,27,28,9,21,8,14,10,11,12,13,15,16,38,31,29,32,33,30,34,35,36,37/E:(1,2)(3,4)(10,11)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s6;s5d11;d4s10;d7;s14;;;;s17;s18;s8s17s18;s9;;;;;s23s24;s25s26;s7d16;d15s16;s19s20;s10s15;s11s16;;;s12s27;s13s28d34d35;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s31;s32;s33;/rC:4.1181,-2.3674,0;4.1239,-3.3674,0;3.252,-1.8674,0;3.2549,-3.8726,0;1.7486,4.7602,0;3.4808,3.7501,0;0,1.0051,0;2.6221,5.2577,0;3.4837,4.7501,0;2.3829,-2.3726,0;2.6073,3.2526,0;1.7368,3.7551,0;2.38,-3.3777,0;;.8674,-.4976,0;1.7348,1.0051,0;2.9873,7.9435,0;1.6491,6.8393,0;2.3476,8.7188,0;1.0093,7.6146,0;2.6348,7.0076,0;4.3526,5.2451,0;-1.51,3.8991,0;-1.152,2.5309,0;.1483,-3.5183,0;1.1534,-5.2474,0;-.6469,3.394,0;.6509,-4.3828,0;.8674,1.5126,0;1.7348,0,0;1.3553,8.5583,0;.8674,-1.4976,0;2.6023,1.5026,0;2.018,-4.7448,0;1.0129,-3.0157,0;.2162,2.889,0;1.5154,-3.8803,0;-.8653,-.5012,0;4.5503,-2.1161,0;4.558,-3.6155,0;3.2512,-1.3674,0;3.2578,-4.3726,0;1.3178,5.014,0;3.9127,3.4982,0;-.4337,1.2538,0;3.4178,7.6891,0;3.3122,8.3235,0;1.2142,6.5924,0;1.8171,6.3683,0;2.7831,8.9644,0;2.1823,9.1907,0;.5774,7.8665,0;.6855,7.2336,0;3.1264,6.9163,0;4.6001,4.8106,0;4.1052,5.6795,0;4.7871,5.4925,0;-1.7625,3.4675,0;-1.9415,4.1516,0;-1.2575,4.3306,0;-.7204,2.2784,0;-1.5835,2.7835,0;-1.4045,2.0994,0;.5806,-3.267,0;-.2839,-3.7696,0;-.1029,-3.086,0;1.5857,-4.9961,0;.7212,-5.4987,0;1.4047,-5.6797,0;-.3944,3.8256,0;.2186,-4.6341,0;1.0371,8.944,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB09063_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09063_p0.sdf