CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186801_p7 (2528665)

Formula C₂₆H₃₀ClN₅O₄S

MW 544.07

InChIKey XWUCPRKGOSWFGM-XUATVXSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.65

logP 6.4748

PSA 134.1

MR 150.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.11588

PM7_Total_Energy_ev -6152.638

PM7_Electronic_Energy_ev -58436.56944

PM7_Dipole_Debye 14.63693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 626.7

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 6.216

PM7_Global_Hardness_ev 3.108

PM7_Global_Softness_ev 0.32175032175032175

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.777

PM7_Electrophilicity_ev 3.7220238095238094

OPENEYE_Name 1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-1-ium-4-carboxylate

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCC(CC4)C(=O)[O-])Cl)S(=O)(=O)C(C)C

Canonical_SMILES OC(=O)[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C26H30ClN5O4S/c1-17(2)37(35,36)23-6-4-3-5-22(23)30-24-21(27)15-28-26(31-24)29-20-9-7-18(8-10-20)16-32-13-11-19(12-14-32)25(33)34/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,33,34)(H2,28,29,30,31)/f/h29-30,32H

InChI_3D 1S/C26H30ClN5O4S/c1-17(2)37(35,36)23-6-4-3-5-22(23)30-24-21(27)15-28-26(31-24)29-20-9-7-18(8-10-20)16-32-13-11-19(12-14-32)25(33)34/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,33,34)(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:23,24,1,2,5,8,3,4,6,7,18,19,20,21,9,25,26,10,22,11,14,12,13,15,17,16,37,27,31,30,28,29,32,35,33,34,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:37.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;s10;s23s24;s9d16;d15s16;s20s21s25;s12s15;s11s16;d17;;;s17;s13s26d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s29;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;1.742,4.018,0;3.477,4.013,0;2.6025,-1.4924,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;1.328,10.5542,0;.9825,7.8658,0;2.3126,8.9798,0;1.6279,7.0952,0;2.958,8.2092,0;1.3281,8.8042,0;-.8632,-4.5104,0;.5039,-4.8724,0;2.6139,5.513,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;2.6189,7.263,0;.8674,-1.4976,0;2.6023,1.5026,0;.4619,11.0542,0;.3634,-2.6407,0;1.3685,-4.3698,0;2.194,11.0543,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6017,-.9924,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-3.9976,0;-.4337,1.2538,0;.5502,8.117,0;.6603,7.4834,0;2.7456,9.2298,0;2.1411,9.4495,0;1.1941,6.8464,0;1.7966,6.6245,0;3.3918,7.9605,0;3.279,8.5926,0;.8358,8.892,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;3.1139,5.5115,0;2.1139,5.5144,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;3.1114,7.1767,0;

Duplicates CHEMBL5186801_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.sdf

Formula	C₂₆H₃₀ClN₅O₄S
MW	544.07
InChIKey	XWUCPRKGOSWFGM-XUATVXSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.65
logP	6.4748
PSA	134.1
MR	150.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.11588
PM7_Total_Energy_ev	-6152.638
PM7_Electronic_Energy_ev	-58436.56944
PM7_Dipole_Debye	14.63693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	626.7
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	6.216
PM7_Global_Hardness_ev	3.108
PM7_Global_Softness_ev	0.32175032175032175
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.777
PM7_Electrophilicity_ev	3.7220238095238094
OPENEYE_Name	1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-1-ium-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCC(CC4)C(=O)[O-])Cl)S(=O)(=O)C(C)C
Canonical_SMILES	OC(=O)[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C26H30ClN5O4S/c1-17(2)37(35,36)23-6-4-3-5-22(23)30-24-21(27)15-28-26(31-24)29-20-9-7-18(8-10-20)16-32-13-11-19(12-14-32)25(33)34/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,33,34)(H2,28,29,30,31)/f/h29-30,32H
InChI_3D	1S/C26H30ClN5O4S/c1-17(2)37(35,36)23-6-4-3-5-22(23)30-24-21(27)15-28-26(31-24)29-20-9-7-18(8-10-20)16-32-13-11-19(12-14-32)25(33)34/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,33,34)(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:23,24,1,2,5,8,3,4,6,7,18,19,20,21,9,25,26,10,22,11,14,12,13,15,17,16,37,27,31,30,28,29,32,35,33,34,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:37.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;s10;s23s24;s9d16;d15s16;s20s21s25;s12s15;s11s16;d17;;;s17;s13s26d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s29;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;1.742,4.018,0;3.477,4.013,0;2.6025,-1.4924,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;1.328,10.5542,0;.9825,7.8658,0;2.3126,8.9798,0;1.6279,7.0952,0;2.958,8.2092,0;1.3281,8.8042,0;-.8632,-4.5104,0;.5039,-4.8724,0;2.6139,5.513,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;2.6189,7.263,0;.8674,-1.4976,0;2.6023,1.5026,0;.4619,11.0542,0;.3634,-2.6407,0;1.3685,-4.3698,0;2.194,11.0543,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6017,-.9924,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-3.9976,0;-.4337,1.2538,0;.5502,8.117,0;.6603,7.4834,0;2.7456,9.2298,0;2.1411,9.4495,0;1.1941,6.8464,0;1.7966,6.6245,0;3.3918,7.9605,0;3.279,8.5926,0;.8358,8.892,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;3.1139,5.5115,0;2.1139,5.5144,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;3.1114,7.1767,0;
Duplicates	CHEMBL5186801_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186801_p7.sdf