CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194174_p7 (2536758)

Formula C₃₀H₃₇ClN₇O₃S

MW 611.18

InChIKey LCBJPUMPXNDJSE-GNZQYBJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 7

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

logP 5.8366

PSA 105.41

MR 180.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.80271

PM7_Total_Energy_ev -6808.60885

PM7_Electronic_Energy_ev -68502.74229

PM7_Dipole_Debye 47.68247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 590.78

PM7_COSMO_Volue_cubic_ang 701.7

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 5.331

PM7_Global_Hardness_ev 2.6655

PM7_Global_Softness_ev 0.37516413430876006

PM7_Chemical_Potential_ev -6.6105

PM7_Electronigativity_ev 6.6105

PM7_Back_Donation_Energy_ev -0.666375

PM7_Electrophilicity_ev 8.197094400675295

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)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)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/p+1/fC30H37ClN7O3S/h33,35H/q+1

InChI_3D 1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/p+1

AuxInfo 1/1/N:28,29,30,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,42,31,37,32,36,34,35,33,38,39,40,41/E:(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s28;s14s18;;;s15s29;s30s33d38d39;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;s37;s36;/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;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;3.9539,1.959,0;2.0517,2.577,0;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;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;3.7873,3.0645,0;3.4663,3.6945,0;5.6583,-3.8183,0;13.6433,1.445,0;

Duplicates CHEMBL5194174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.sdf

Formula	C₃₀H₃₇ClN₇O₃S
MW	611.18
InChIKey	LCBJPUMPXNDJSE-GNZQYBJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	7
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
logP	5.8366
PSA	105.41
MR	180.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.80271
PM7_Total_Energy_ev	-6808.60885
PM7_Electronic_Energy_ev	-68502.74229
PM7_Dipole_Debye	47.68247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	590.78
PM7_COSMO_Volue_cubic_ang	701.7
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	5.331
PM7_Global_Hardness_ev	2.6655
PM7_Global_Softness_ev	0.37516413430876006
PM7_Chemical_Potential_ev	-6.6105
PM7_Electronigativity_ev	6.6105
PM7_Back_Donation_Energy_ev	-0.666375
PM7_Electrophilicity_ev	8.197094400675295
OPENEYE_Name	5-chloro-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)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)Cl)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/p+1/fC30H37ClN7O3S/h33,35H/q+1
InChI_3D	1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)/p+1
AuxInfo	1/1/N:28,29,30,1,2,3,4,5,6,19,20,21,22,25,26,23,24,7,8,9,27,13,10,11,16,14,12,15,17,18,42,31,37,32,36,34,35,33,38,39,40,41/E:(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5d7;s6;s7d14;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s28;s14s18;;;s15s29;s30s33d38d39;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;s37;s36;/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;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;3.9539,1.959,0;2.0517,2.577,0;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;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;3.7873,3.0645,0;3.4663,3.6945,0;5.6583,-3.8183,0;13.6433,1.445,0;
Duplicates	CHEMBL5194174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194174_p7.sdf