CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188281_p7 (2530251)

Formula C₃₂H₄₁ClN₇O₃S

MW 639.23

InChIKey CLMUEOBXJXGCLL-ZAMOILNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 6.6152

PSA 105.41

MR 189.804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.87106

PM7_Total_Energy_ev -7108.51478

PM7_Electronic_Energy_ev -74261.72518

PM7_Dipole_Debye 48.7907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 617.81

PM7_COSMO_Volue_cubic_ang 751.37

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 5.314

PM7_Global_Hardness_ev 2.657

PM7_Global_Softness_ev 0.3763643206624012

PM7_Chemical_Potential_ev -6.593

PM7_Electronigativity_ev 6.593

PM7_Back_Donation_Energy_ev -0.66425

PM7_Electrophilicity_ev 8.179836093338352

OPENEYE_Name 5-chloro-4-(1-isopropylsulfonylindol-3-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]pyrimidin-2-amine

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)C(C)C)c3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)Cl

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)C(C)C)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C32H40ClN7O3S/c1-22(2)44(41,42)40-21-26(25-7-5-6-8-29(25)40)31-27(33)20-34-32(36-31)35-28-10-9-24(19-30(28)43-4)38-13-11-23(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-23H,11-18H2,1-4H3,(H,34,35,36)/p+1/fC32H41ClN7O3S/h35,37H/q+1

InChI_3D 1S/C32H40ClN7O3S/c1-22(2)44(41,42)40-21-26(25-7-5-6-8-29(25)40)31-27(33)20-34-32(36-31)35-28-10-9-24(19-30(28)43-4)38-13-11-23(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-23H,11-18H2,1-4H3,(H,34,35,36)/p+1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,32,27,13,10,11,16,14,12,15,17,18,44,33,39,34,38,36,37,35,40,41,42,43/E:(1,2)(11,12)(13,14)(15,16)(17,18)(41,42)/F:m/E:m/CRV:44.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;;s28s29;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s39;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5203,-.8989,0;5.8533,-1.644,0;7.8164,-2.0524,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5003,-1.0983,0;6.1695,-2.5981,0;7.1527,-2.8072,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;9.817,.2055,0;8.5193,1.3571,0;9.1499,-.5463,0;7.8521,.6052,0;11.5937,2.3424,0;11.8492,.6266,0;12.5878,2.4905,0;12.8434,.7746,0;9.4984,1.1534,0;3.6208,4.1701,0;4.2629,2.91,0;14.3753,3.0196,0;8.4465,-3.9587,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.164,-.3503,0;11.2293,1.4112,0;13.2176,1.7073,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.4672,-3.7565,0;3.0028,2.268,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3631,-.4242,0;5.3638,-1.5421,0;8.3064,-2.1521,0;2.5382,-4.0446,0;3.7858,.5023,0;10.2563,.4443,0;10.1281,-.1859,0;8.0936,1.6194,0;8.7042,1.8217,0;9.5763,-.8074,0;8.9678,-1.012,0;7.4114,.369,0;7.5422,.9976,0;11.1036,2.4415,0;11.6066,2.8423,0;12.0072,.1522,0;11.4093,.389,0;12.4285,2.9644,0;13.0265,2.7305,0;13.3329,.6728,0;12.8291,.2748,0;9.5127,1.6532,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;14.0004,3.3504,0;14.7503,2.6888,0;14.7061,3.3945,0;8.3454,-4.4484,0;8.5476,-3.4691,0;8.9362,-4.0598,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.6433,1.445,0;

Duplicates CHEMBL5188281_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.sdf

Formula	C₃₂H₄₁ClN₇O₃S
MW	639.23
InChIKey	CLMUEOBXJXGCLL-ZAMOILNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	6.6152
PSA	105.41
MR	189.804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.87106
PM7_Total_Energy_ev	-7108.51478
PM7_Electronic_Energy_ev	-74261.72518
PM7_Dipole_Debye	48.7907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	617.81
PM7_COSMO_Volue_cubic_ang	751.37
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	5.314
PM7_Global_Hardness_ev	2.657
PM7_Global_Softness_ev	0.3763643206624012
PM7_Chemical_Potential_ev	-6.593
PM7_Electronigativity_ev	6.593
PM7_Back_Donation_Energy_ev	-0.66425
PM7_Electrophilicity_ev	8.179836093338352
OPENEYE_Name	5-chloro-4-(1-isopropylsulfonylindol-3-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)C(C)C)c3c(cnc(n3)Nc4ccc(cc4OC)N5CCC(CC5)N6CC[NH+](CC6)C)Cl
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)C(C)C)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C32H40ClN7O3S/c1-22(2)44(41,42)40-21-26(25-7-5-6-8-29(25)40)31-27(33)20-34-32(36-31)35-28-10-9-24(19-30(28)43-4)38-13-11-23(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-23H,11-18H2,1-4H3,(H,34,35,36)/p+1/fC32H41ClN7O3S/h35,37H/q+1
InChI_3D	1S/C32H40ClN7O3S/c1-22(2)44(41,42)40-21-26(25-7-5-6-8-29(25)40)31-27(33)20-34-32(36-31)35-28-10-9-24(19-30(28)43-4)38-13-11-23(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-23H,11-18H2,1-4H3,(H,34,35,36)/p+1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,32,27,13,10,11,16,14,12,15,17,18,44,33,39,34,38,36,37,35,40,41,42,43/E:(1,2)(11,12)(13,14)(15,16)(17,18)(41,42)/F:m/E:m/CRV:44.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;;s28s29;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s39;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5203,-.8989,0;5.8533,-1.644,0;7.8164,-2.0524,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5003,-1.0983,0;6.1695,-2.5981,0;7.1527,-2.8072,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;9.817,.2055,0;8.5193,1.3571,0;9.1499,-.5463,0;7.8521,.6052,0;11.5937,2.3424,0;11.8492,.6266,0;12.5878,2.4905,0;12.8434,.7746,0;9.4984,1.1534,0;3.6208,4.1701,0;4.2629,2.91,0;14.3753,3.0196,0;8.4465,-3.9587,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.164,-.3503,0;11.2293,1.4112,0;13.2176,1.7073,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.4672,-3.7565,0;3.0028,2.268,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3631,-.4242,0;5.3638,-1.5421,0;8.3064,-2.1521,0;2.5382,-4.0446,0;3.7858,.5023,0;10.2563,.4443,0;10.1281,-.1859,0;8.0936,1.6194,0;8.7042,1.8217,0;9.5763,-.8074,0;8.9678,-1.012,0;7.4114,.369,0;7.5422,.9976,0;11.1036,2.4415,0;11.6066,2.8423,0;12.0072,.1522,0;11.4093,.389,0;12.4285,2.9644,0;13.0265,2.7305,0;13.3329,.6728,0;12.8291,.2748,0;9.5127,1.6532,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;14.0004,3.3504,0;14.7503,2.6888,0;14.7061,3.3945,0;8.3454,-4.4484,0;8.5476,-3.4691,0;8.9362,-4.0598,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.6433,1.445,0;
Duplicates	CHEMBL5188281_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188281_p7.sdf