CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195358_p7 (2538063)

Formula C₃₁H₃₈Cl₂N₇O₃S

MW 659.65

InChIKey MXPPGVGOZAUEJO-HYLYRTHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

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 4.02

logP 6.8801

PSA 105.41

MR 190.007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.59025

PM7_Total_Energy_ev -7211.97357

PM7_Electronic_Energy_ev -74679.44161

PM7_Dipole_Debye 43.67069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 617.29

PM7_COSMO_Volue_cubic_ang 747.55

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 5.877

PM7_Global_Hardness_ev 2.9385

PM7_Global_Softness_ev 0.3403096818104475

PM7_Chemical_Potential_ev -6.8095

PM7_Electronigativity_ev 6.8095

PM7_Back_Donation_Energy_ev -0.734625

PM7_Electrophilicity_ev 7.8899592053768925

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4ccc(c(c4OC)Cl)N5CCC(CC5)N6CC[NH+](CC6)C)Cl

Canonical_SMILES COc1c(ccc(c1Cl)N1CCC(CC1)N1CC[N@H+](CC1)C)Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl

InChI 1/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-26(22)40)29-24(32)19-34-31(36-29)35-25-9-10-27(28(33)30(25)43-3)39-13-11-21(12-14-39)38-17-15-37(2)16-18-38/h5-10,19-21H,4,11-18H2,1-3H3,(H,34,35,36)/p+1/fC31H38Cl2N7O3S/h35,37H/q+1

InChI_3D 1S/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-26(22)40)29-24(32)19-34-31(36-29)35-25-9-10-27(28(33)30(25)43-3)39-13-11-21(12-14-39)38-17-15-37(2)16-18-38/h5-10,19-21H,4,11-18H2,1-3H3,(H,34,35,36)/p+1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,27,9,10,15,13,11,12,16,17,14,18,43,44,32,38,33,37,36,35,34,39,40,41,42/E:(11,12)(13,14)(15,16)(17,18)(41,42)/F:m/E:m/CRV:44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d8s9;d4s9;s5;s6;d13;d7;d12s14;s10s15;;;;s19;s20;;;s23;s24;s19s20;;;;s28;s7d18;d17s18;s8s11;s12s21s22;s23s24s27;s25s26s29;s13s18;;;s14s30;s31s34d39d40;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s38;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5229,-.8995,0;5.8591,-1.6475,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5071,-1.1043,0;6.1695,-2.5981,0;7.1536,-2.8029,0;2.5633,-2.7181,0;7.8274,-2.057,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5261,1.3511,0;9.8238,.1995,0;7.8589,.5992,0;9.1566,-.5524,0;11.6005,2.3364,0;11.856,.6205,0;12.5946,2.4845,0;12.8501,.7686,0;9.5052,1.1474,0;3.6208,4.1701,0;14.3821,3.0136,0;8.4423,-3.9602,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.1708,-.3563,0;11.2361,1.4052,0;13.2243,1.7013,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.4639,-3.7536,0;3.0028,2.268,0;1.5854,-2.5088,0;8.8064,-2.2607,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3657,-.4249,0;5.3696,-1.5456,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7109,1.8157,0;8.1004,1.6134,0;10.1349,-.192,0;10.2631,.4383,0;7.549,.9916,0;7.4182,.363,0;8.9745,-1.018,0;9.5831,-.8134,0;11.1104,2.4354,0;11.6134,2.8362,0;12.014,.1461,0;11.416,.383,0;12.4353,2.9584,0;13.0332,2.7245,0;13.3397,.6668,0;12.8358,.2688,0;9.5195,1.6472,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.0071,3.3444,0;14.757,2.6828,0;14.7129,3.3885,0;8.5456,-3.4709,0;8.339,-4.4494,0;8.9316,-4.0635,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.65,1.439,0;

Duplicates CHEMBL5195358_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.sdf

Formula	C₃₁H₃₈Cl₂N₇O₃S
MW	659.65
InChIKey	MXPPGVGOZAUEJO-HYLYRTHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
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	4.02
logP	6.8801
PSA	105.41
MR	190.007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.59025
PM7_Total_Energy_ev	-7211.97357
PM7_Electronic_Energy_ev	-74679.44161
PM7_Dipole_Debye	43.67069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	617.29
PM7_COSMO_Volue_cubic_ang	747.55
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	5.877
PM7_Global_Hardness_ev	2.9385
PM7_Global_Softness_ev	0.3403096818104475
PM7_Chemical_Potential_ev	-6.8095
PM7_Electronigativity_ev	6.8095
PM7_Back_Donation_Energy_ev	-0.734625
PM7_Electrophilicity_ev	7.8899592053768925
OPENEYE_Name	5-chloro-~{N}-[3-chloro-2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4ccc(c(c4OC)Cl)N5CCC(CC5)N6CC[NH+](CC6)C)Cl
Canonical_SMILES	COc1c(ccc(c1Cl)N1CCC(CC1)N1CC[N@H+](CC1)C)Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl
InChI	1/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-26(22)40)29-24(32)19-34-31(36-29)35-25-9-10-27(28(33)30(25)43-3)39-13-11-21(12-14-39)38-17-15-37(2)16-18-38/h5-10,19-21H,4,11-18H2,1-3H3,(H,34,35,36)/p+1/fC31H38Cl2N7O3S/h35,37H/q+1
InChI_3D	1S/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-26(22)40)29-24(32)19-34-31(36-29)35-25-9-10-27(28(33)30(25)43-3)39-13-11-21(12-14-39)38-17-15-37(2)16-18-38/h5-10,19-21H,4,11-18H2,1-3H3,(H,34,35,36)/p+1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,27,9,10,15,13,11,12,16,17,14,18,43,44,32,38,33,37,36,35,34,39,40,41,42/E:(11,12)(13,14)(15,16)(17,18)(41,42)/F:m/E:m/CRV:44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d8s9;d4s9;s5;s6;d13;d7;d12s14;s10s15;;;;s19;s20;;;s23;s24;s19s20;;;;s28;s7d18;d17s18;s8s11;s12s21s22;s23s24s27;s25s26s29;s13s18;;;s14s30;s31s34d39d40;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s38;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5229,-.8995,0;5.8591,-1.6475,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5071,-1.1043,0;6.1695,-2.5981,0;7.1536,-2.8029,0;2.5633,-2.7181,0;7.8274,-2.057,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5261,1.3511,0;9.8238,.1995,0;7.8589,.5992,0;9.1566,-.5524,0;11.6005,2.3364,0;11.856,.6205,0;12.5946,2.4845,0;12.8501,.7686,0;9.5052,1.1474,0;3.6208,4.1701,0;14.3821,3.0136,0;8.4423,-3.9602,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.1708,-.3563,0;11.2361,1.4052,0;13.2243,1.7013,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;7.4639,-3.7536,0;3.0028,2.268,0;1.5854,-2.5088,0;8.8064,-2.2607,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.3657,-.4249,0;5.3696,-1.5456,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7109,1.8157,0;8.1004,1.6134,0;10.1349,-.192,0;10.2631,.4383,0;7.549,.9916,0;7.4182,.363,0;8.9745,-1.018,0;9.5831,-.8134,0;11.1104,2.4354,0;11.6134,2.8362,0;12.014,.1461,0;11.416,.383,0;12.4353,2.9584,0;13.0332,2.7245,0;13.3397,.6668,0;12.8358,.2688,0;9.5195,1.6472,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.0071,3.3444,0;14.757,2.6828,0;14.7129,3.3885,0;8.5456,-3.4709,0;8.339,-4.4494,0;8.9316,-4.0635,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;13.65,1.439,0;
Duplicates	CHEMBL5195358_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p7.sdf