CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195358_p0 (2538062)

Formula C₃₁H₃₇Cl₂N₇O₃S

MW 658.64

InChIKey MXPPGVGOZAUEJO-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.02

logP 6.6659

PSA 104.21

MR 189.045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.33407

PM7_Total_Energy_ev -7204.73088

PM7_Electronic_Energy_ev -74548.1505

PM7_Dipole_Debye 6.94372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 616.34

PM7_COSMO_Volue_cubic_ang 755.04

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 2.82391452991453

OPENEYE_Name 5-chloro-~{N}-[3-chloro-2-methoxy-4-[4-(4-methylpiperazin-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)N6CCN(CC6)C)Cl

Canonical_SMILES COc1c(ccc(c1Cl)N1CCC(CC1)N1CCN(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)/f/h35H

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)

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.1085,-5.4488,0;6.7927,-4.4999,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.4391,-6.1986,0;5.8142,-4.2934,0;5.1448,-5.0432,0;2.5633,-2.7181,0;5.4539,-5.9997,0;3.2345,-1.9769,0;4.5237,-3.1381,0;6.4099,-8.8569,0;8.056,-8.3088,0;6.0923,-7.9032,0;7.7385,-7.3551,0;9.7586,-9.4955,0;8.8486,-10.9724,0;10.6143,-10.0227,0;9.7043,-11.4997,0;7.3901,-9.0549,0;3.6208,4.1701,0;11.4427,-11.552,0;3.4982,-5.5807,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;6.755,-7.1474,0;8.88,-9.9729,0;10.5914,-11.0274,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;4.1664,-4.8366,0;3.0028,2.268,0;1.5854,-2.5088,0;4.7879,-6.7457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.5982,-5.5499,0;7.1256,-4.1269,0;2.5382,-4.0446,0;3.7858,.5023,0;6.397,-9.3567,0;5.9153,-8.9306,0;8.496,-8.0713,0;8.3659,-8.7012,0;5.653,-8.142,0;5.7801,-7.5126,0;7.7543,-6.8553,0;8.2332,-7.2829,0;9.4476,-9.104,0;10.0905,-9.1215,0;8.6638,-11.437,0;8.3591,-10.8706,0;10.7978,-9.5576,0;11.1044,-10.1217,0;10.0131,-11.8929,0;9.3713,-11.8727,0;7.2066,-9.52,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;11.705,-11.1264,0;11.1804,-11.9777,0;11.8684,-11.8143,0;3.8703,-5.9148,0;3.1262,-5.2466,0;3.1642,-5.9527,0;3.7873,3.0645,0;2.8363,3.3735,0;5.836,-2.9707,0;

Duplicates CHEMBL5195358_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.sdf

Formula	C₃₁H₃₇Cl₂N₇O₃S
MW	658.64
InChIKey	MXPPGVGOZAUEJO-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.02
logP	6.6659
PSA	104.21
MR	189.045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.33407
PM7_Total_Energy_ev	-7204.73088
PM7_Electronic_Energy_ev	-74548.1505
PM7_Dipole_Debye	6.94372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	616.34
PM7_COSMO_Volue_cubic_ang	755.04
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	2.82391452991453
OPENEYE_Name	5-chloro-~{N}-[3-chloro-2-methoxy-4-[4-(4-methylpiperazin-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)N6CCN(CC6)C)Cl
Canonical_SMILES	COc1c(ccc(c1Cl)N1CCC(CC1)N1CCN(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)/f/h35H
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)
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.1085,-5.4488,0;6.7927,-4.4999,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.4391,-6.1986,0;5.8142,-4.2934,0;5.1448,-5.0432,0;2.5633,-2.7181,0;5.4539,-5.9997,0;3.2345,-1.9769,0;4.5237,-3.1381,0;6.4099,-8.8569,0;8.056,-8.3088,0;6.0923,-7.9032,0;7.7385,-7.3551,0;9.7586,-9.4955,0;8.8486,-10.9724,0;10.6143,-10.0227,0;9.7043,-11.4997,0;7.3901,-9.0549,0;3.6208,4.1701,0;11.4427,-11.552,0;3.4982,-5.5807,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;6.755,-7.1474,0;8.88,-9.9729,0;10.5914,-11.0274,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;4.1664,-4.8366,0;3.0028,2.268,0;1.5854,-2.5088,0;4.7879,-6.7457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.5982,-5.5499,0;7.1256,-4.1269,0;2.5382,-4.0446,0;3.7858,.5023,0;6.397,-9.3567,0;5.9153,-8.9306,0;8.496,-8.0713,0;8.3659,-8.7012,0;5.653,-8.142,0;5.7801,-7.5126,0;7.7543,-6.8553,0;8.2332,-7.2829,0;9.4476,-9.104,0;10.0905,-9.1215,0;8.6638,-11.437,0;8.3591,-10.8706,0;10.7978,-9.5576,0;11.1044,-10.1217,0;10.0131,-11.8929,0;9.3713,-11.8727,0;7.2066,-9.52,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;11.705,-11.1264,0;11.1804,-11.9777,0;11.8684,-11.8143,0;3.8703,-5.9148,0;3.1262,-5.2466,0;3.1642,-5.9527,0;3.7873,3.0645,0;2.8363,3.3735,0;5.836,-2.9707,0;
Duplicates	CHEMBL5195358_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195358_p0.sdf