CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190968_p7 (2533232)

Formula C₂₈H₃₆ClN₆O₄S

MW 588.14

InChIKey RNLHHEYNJZSKEV-VVZRHEDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.22

logP 5.8896

PSA 146.13

MR 162.083

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.00439

PM7_Total_Energy_ev -6661.04841

PM7_Electronic_Energy_ev -66246.5215

PM7_Dipole_Debye 23.11477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.835

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 558.22

PM7_COSMO_Volue_cubic_ang 692.41

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.835

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -7.238

PM7_Electronigativity_ev 7.238

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 7.282269113149847

OPENEYE_Name 1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]-~{N}-(2-hydroxyethyl)piperidin-1-ium-4-carboxamide

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

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

InChI 1/C28H35ClN6O4S/c1-19(2)40(38,39)25-6-4-3-5-24(25)33-26-23(29)17-31-28(34-26)32-22-9-7-20(8-10-22)18-35-14-11-21(12-15-35)27(37)30-13-16-36/h3-10,17,19,21,36H,11-16,18H2,1-2H3,(H,30,37)(H2,31,32,33,34)/p+1/fC28H36ClN6O4S/h30,32-33,35H/q+1

InChI_3D 1S/C28H35ClN6O4S/c1-19(2)40(38,39)25-6-4-3-5-24(25)33-26-23(29)17-31-28(34-26)32-22-9-7-20(8-10-22)18-35-14-11-21(12-15-35)27(37)30-13-16-36/h3-10,17,19,21,36H,11-16,18H2,1-2H3,(H,30,37)(H2,31,32,33,34)/p+1

AuxInfo 1/1/N:23,24,1,2,5,8,3,4,6,7,18,19,26,20,21,27,9,25,28,10,22,11,14,12,13,15,17,16,40,34,29,33,32,30,31,38,35,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(14,15)(38,39)/F:m/E:m/CRV:40.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;s10;;s26;s23s24;s9d16;d15s16;s20s21s25;s12s15;s11s16;s17s26;d17;;;s27;s13s28d36d37;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;s26;s27;s27;s28;s32;s33;s34;s38;s31;/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;.4619,12.0542,0;.4619,13.0542,0;.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;2.194,11.0543,0;.3634,-2.6407,0;1.3685,-4.3698,0;.4618,14.0542,0;.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;.9619,12.0542,0;-.0381,12.0542,0;-.0381,13.0542,0;.9619,13.0542,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;.0289,10.8042,0;.0288,14.3042,0;3.1114,7.1767,0;

Duplicates CHEMBL5190968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.sdf

Formula	C₂₈H₃₆ClN₆O₄S
MW	588.14
InChIKey	RNLHHEYNJZSKEV-VVZRHEDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.22
logP	5.8896
PSA	146.13
MR	162.083
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.00439
PM7_Total_Energy_ev	-6661.04841
PM7_Electronic_Energy_ev	-66246.5215
PM7_Dipole_Debye	23.11477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.835
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	558.22
PM7_COSMO_Volue_cubic_ang	692.41
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.835
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-7.238
PM7_Electronigativity_ev	7.238
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	7.282269113149847
OPENEYE_Name	1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]-~{N}-(2-hydroxyethyl)piperidin-1-ium-4-carboxamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCC(CC4)C(=O)NCCO)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	OCCNC(=O)[C@@H]1CC[N@@H+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C28H35ClN6O4S/c1-19(2)40(38,39)25-6-4-3-5-24(25)33-26-23(29)17-31-28(34-26)32-22-9-7-20(8-10-22)18-35-14-11-21(12-15-35)27(37)30-13-16-36/h3-10,17,19,21,36H,11-16,18H2,1-2H3,(H,30,37)(H2,31,32,33,34)/p+1/fC28H36ClN6O4S/h30,32-33,35H/q+1
InChI_3D	1S/C28H35ClN6O4S/c1-19(2)40(38,39)25-6-4-3-5-24(25)33-26-23(29)17-31-28(34-26)32-22-9-7-20(8-10-22)18-35-14-11-21(12-15-35)27(37)30-13-16-36/h3-10,17,19,21,36H,11-16,18H2,1-2H3,(H,30,37)(H2,31,32,33,34)/p+1
AuxInfo	1/1/N:23,24,1,2,5,8,3,4,6,7,18,19,26,20,21,27,9,25,28,10,22,11,14,12,13,15,17,16,40,34,29,33,32,30,31,38,35,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(14,15)(38,39)/F:m/E:m/CRV:40.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;s10;;s26;s23s24;s9d16;d15s16;s20s21s25;s12s15;s11s16;s17s26;d17;;;s27;s13s28d36d37;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;s26;s27;s27;s28;s32;s33;s34;s38;s31;/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;.4619,12.0542,0;.4619,13.0542,0;.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;2.194,11.0543,0;.3634,-2.6407,0;1.3685,-4.3698,0;.4618,14.0542,0;.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;.9619,12.0542,0;-.0381,12.0542,0;-.0381,13.0542,0;.9619,13.0542,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;.0289,10.8042,0;.0288,14.3042,0;3.1114,7.1767,0;
Duplicates	CHEMBL5190968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190968_p7.sdf