CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185922_p0 (2527741)

Formula C₃₀H₃₅Cl₂N₇O₂S

MW 628.62

InChIKey VJZDASCBBYGHHA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 6.6573

PSA 94.98

MR 182.553

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.24505

PM7_Total_Energy_ev -6759.99436

PM7_Electronic_Energy_ev -68437.39603

PM7_Dipole_Debye 6.45862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 585.88

PM7_COSMO_Volue_cubic_ang 725.38

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 2.8131317829457365

OPENEYE_Name 5-chloro-~{N}-[3-chloro-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(c4)Cl)N5CCC(CC5)N6CCN(CC6)C)Cl

Canonical_SMILES CCS(=O)(=O)n1cc(c2c1cccc2)c1nc(ncc1Cl)Nc1ccc(c(c1)Cl)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/f/h34H

InChI_3D 1S/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)

AuxInfo 1/1/N:28,29,30,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,9,14,27,10,11,15,16,12,13,17,18,41,42,31,37,32,36,35,34,33,38,39,40/E:(10,11)(12,13)(14,15)(16,17)(40,41)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5;s6d7;s7d13;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s30s33d38d39;s15;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;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.8188,-2.0597,0;7.1486,-2.8019,0;5.8575,-1.6426,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5069,-1.1041,0;6.1695,-2.5981,0;6.5247,-.8907,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5475,1.3422,0;9.835,.1792,0;7.8737,.5962,0;9.1613,-.5667,0;11.8708,.5823,0;11.6304,2.3004,0;12.8662,.7216,0;12.6258,2.4397,0;9.5247,1.1299,0;3.6208,4.1701,0;14.239,1.7896,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.1772,-.362,0;11.2578,1.3724,0;13.2486,1.651,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;3.0028,2.268,0;6.2143,.0599,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.3079,-2.1637,0;7.3037,-3.2772,0;5.368,-1.5407,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7364,1.8051,0;8.1241,1.6082,0;10.1426,-.215,0;10.2764,.4141,0;7.5673,.9913,0;7.4309,.3639,0;8.975,-1.0308,0;9.5854,-.8315,0;11.4288,.3487,0;12.0246,.1066,0;11.6477,2.8001,0;11.1412,2.4037,0;12.8475,.222,0;13.3549,.6155,0;13.0665,2.6759,0;12.4707,2.915,0;9.5434,1.6295,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.3083,1.2944,0;14.1697,2.2848,0;14.7342,1.8589,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;

Duplicates CHEMBL5185922_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.sdf

Formula	C₃₀H₃₅Cl₂N₇O₂S
MW	628.62
InChIKey	VJZDASCBBYGHHA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	6.6573
PSA	94.98
MR	182.553
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.24505
PM7_Total_Energy_ev	-6759.99436
PM7_Electronic_Energy_ev	-68437.39603
PM7_Dipole_Debye	6.45862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	585.88
PM7_COSMO_Volue_cubic_ang	725.38
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	2.8131317829457365
OPENEYE_Name	5-chloro-~{N}-[3-chloro-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(c4)Cl)N5CCC(CC5)N6CCN(CC6)C)Cl
Canonical_SMILES	CCS(=O)(=O)n1cc(c2c1cccc2)c1nc(ncc1Cl)Nc1ccc(c(c1)Cl)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)/f/h34H
InChI_3D	1S/C30H35Cl2N7O2S/c1-3-42(40,41)39-20-24(23-6-4-5-7-27(23)39)29-26(32)19-33-30(35-29)34-21-8-9-28(25(31)18-21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37/h4-9,18-20,22H,3,10-17H2,1-2H3,(H,33,34,35)
AuxInfo	1/1/N:28,29,30,1,2,3,4,6,5,19,20,21,22,25,26,23,24,7,8,9,14,27,10,11,15,16,12,13,17,18,41,42,31,37,32,36,35,34,33,38,39,40/E:(10,11)(12,13)(14,15)(16,17)(40,41)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d9s10;d4s10;s5;s6d7;s7d13;d8;s11s16;;;;s19;s20;;;s23;s24;s19s20;;;s28;s8d18;d17s18;s9s12;s13s21s22;s23s24s27;s25s26s29;s14s18;;;s30s33d38d39;s15;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;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.8188,-2.0597,0;7.1486,-2.8019,0;5.8575,-1.6426,0;2.8738,-3.6741,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5069,-1.1041,0;6.1695,-2.5981,0;6.5247,-.8907,0;2.5633,-2.7181,0;3.2345,-1.9769,0;4.5237,-3.1381,0;8.5475,1.3422,0;9.835,.1792,0;7.8737,.5962,0;9.1613,-.5667,0;11.8708,.5823,0;11.6304,2.3004,0;12.8662,.7216,0;12.6258,2.4397,0;9.5247,1.1299,0;3.6208,4.1701,0;14.239,1.7896,0;3.3118,3.219,0;3.8556,-3.8887,0;4.2132,-2.1821,0;2.6938,1.3169,0;8.1772,-.362,0;11.2578,1.3724,0;13.2486,1.651,0;5.5025,-3.3432,0;2.0517,2.577,0;3.9539,1.959,0;3.0028,2.268,0;6.2143,.0599,0;1.5854,-2.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.3079,-2.1637,0;7.3037,-3.2772,0;5.368,-1.5407,0;2.5382,-4.0446,0;3.7858,.5023,0;8.7364,1.8051,0;8.1241,1.6082,0;10.1426,-.215,0;10.2764,.4141,0;7.5673,.9913,0;7.4309,.3639,0;8.975,-1.0308,0;9.5854,-.8315,0;11.4288,.3487,0;12.0246,.1066,0;11.6477,2.8001,0;11.1412,2.4037,0;12.8475,.222,0;13.3549,.6155,0;13.0665,2.6759,0;12.4707,2.915,0;9.5434,1.6295,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;14.3083,1.2944,0;14.1697,2.2848,0;14.7342,1.8589,0;3.7873,3.0645,0;2.8363,3.3735,0;5.6583,-3.8183,0;
Duplicates	CHEMBL5185922_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185922_p0.sdf