CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185864_p0 (2527672)

Formula C₃₂H₄₀ClN₇O₃S

MW 638.23

InChIKey CJMBUICQFXORMI-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

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 3.7

logP 6.3209

PSA 104.21

MR 189.001

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.41507

PM7_Total_Energy_ev -7101.33733

PM7_Electronic_Energy_ev -74897.50154

PM7_Dipole_Debye 8.24811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 615.18

PM7_COSMO_Volue_cubic_ang 754.95

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 2.5968008674531577

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)C)Cl

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl)C

InChI 1/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/f/h35H

InChI_3D 1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)

AuxInfo 1/1/N:29,28,30,31,32,1,2,3,4,19,20,21,22,25,26,23,24,5,6,7,8,11,27,9,10,16,14,12,13,15,17,18,44,33,39,34,38,37,36,35,40,41,42,43/E:(10,11)(12,13)(14,15)(16,17)(41,42)/F:m/E:m/CRV:44.6/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5;d4s9;d6s11;s5;s6d14;d7;s10s16;;;;s19;s20;;;s23;s24;s19s20;s11;;;;s29;s7d18;d17s18;s8s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;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;s31;s32;s32;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.6438,-4.4808,0;7.6057,-4.895,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9555,-5.4311,0;1.736,1.0058,0;6.9331,-5.6419,0;6.3165,-3.7339,0;7.3009,-3.9372,0;2.3316,-2.0048,0;3.0028,-1.2636,0;4.292,-2.4247,0;8.5313,-7.7663,0;6.8804,-8.2998,0;8.2222,-6.8098,0;6.5713,-7.3433,0;6.2116,-10.2645,0;7.8197,-10.9153,0;5.8345,-11.1961,0;7.4426,-11.847,0;7.8589,-8.5064,0;4.7844,-6.7314,0;3.6208,4.1701,0;6.073,-12.919,0;8.9482,-3.4021,0;3.3118,3.219,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;7.2406,-6.5935,0;7.2023,-10.1286,0;6.4482,-11.992,0;6.0048,-2.7837,0;2.0517,2.577,0;3.9539,1.959,0;7.9701,-3.1941,0;3.0028,2.268,0;1.3537,-1.7955,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.1546,-4.3775,0;8.0945,-5.0004,0;2.3064,-3.3313,0;3.7858,.5023,0;8.8378,-8.1613,0;8.9734,-7.5326,0;6.3852,-8.3691,0;6.8631,-8.7995,0;8.7176,-6.7419,0;8.2424,-6.3102,0;6.2625,-6.9501,0;6.1299,-7.5783,0;6.2303,-9.7648,0;5.7227,-10.1598,0;8.2438,-11.1801,0;8.1538,-10.5433,0;5.4112,-10.9301,0;5.4983,-11.5662,0;7.4268,-12.3467,0;7.9318,-11.9503,0;8.2822,-8.7725,0;5.1559,-7.066,0;4.4129,-6.3968,0;4.4498,-7.103,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;5.6096,-12.7314,0;6.5365,-13.1065,0;5.8855,-13.3824,0;8.8442,-3.8912,0;9.0522,-2.9131,0;9.4373,-3.5061,0;3.7873,3.0645,0;2.8363,3.3735,0;6.3383,-2.4112,0;

Duplicates CHEMBL5185864_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.sdf

Formula	C₃₂H₄₀ClN₇O₃S
MW	638.23
InChIKey	CJMBUICQFXORMI-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
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	3.7
logP	6.3209
PSA	104.21
MR	189.001
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.41507
PM7_Total_Energy_ev	-7101.33733
PM7_Electronic_Energy_ev	-74897.50154
PM7_Dipole_Debye	8.24811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	615.18
PM7_COSMO_Volue_cubic_ang	754.95
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	2.5968008674531577
OPENEYE_Name	5-chloro-4-(1-ethylsulfonylindol-3-yl)-~{N}-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)CC)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)C)Cl
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)c1cn(c2c1cccc2)S(=O)(=O)CC)Cl)C
InChI	1/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)/f/h35H
InChI_3D	1S/C32H40ClN7O3S/c1-5-44(41,42)40-21-25(24-8-6-7-9-28(24)40)31-26(33)20-34-32(36-31)35-27-18-22(2)29(19-30(27)43-4)39-12-10-23(11-13-39)38-16-14-37(3)15-17-38/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,34,35,36)
AuxInfo	1/1/N:29,28,30,31,32,1,2,3,4,19,20,21,22,25,26,23,24,5,6,7,8,11,27,9,10,16,14,12,13,15,17,18,44,33,39,34,38,37,36,35,40,41,42,43/E:(10,11)(12,13)(14,15)(16,17)(41,42)/F:m/E:m/CRV:44.6/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d5;d4s9;d6s11;s5;s6d14;d7;s10s16;;;;s19;s20;;;s23;s24;s19s20;s11;;;;s29;s7d18;d17s18;s8s12;s13s21s22;s23s24s27;s25s26s30;s14s18;;;s15s31;s32s35d40d41;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;s31;s32;s32;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.6438,-4.4808,0;7.6057,-4.895,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9555,-5.4311,0;1.736,1.0058,0;6.9331,-5.6419,0;6.3165,-3.7339,0;7.3009,-3.9372,0;2.3316,-2.0048,0;3.0028,-1.2636,0;4.292,-2.4247,0;8.5313,-7.7663,0;6.8804,-8.2998,0;8.2222,-6.8098,0;6.5713,-7.3433,0;6.2116,-10.2645,0;7.8197,-10.9153,0;5.8345,-11.1961,0;7.4426,-11.847,0;7.8589,-8.5064,0;4.7844,-6.7314,0;3.6208,4.1701,0;6.073,-12.919,0;8.9482,-3.4021,0;3.3118,3.219,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;7.2406,-6.5935,0;7.2023,-10.1286,0;6.4482,-11.992,0;6.0048,-2.7837,0;2.0517,2.577,0;3.9539,1.959,0;7.9701,-3.1941,0;3.0028,2.268,0;1.3537,-1.7955,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.1546,-4.3775,0;8.0945,-5.0004,0;2.3064,-3.3313,0;3.7858,.5023,0;8.8378,-8.1613,0;8.9734,-7.5326,0;6.3852,-8.3691,0;6.8631,-8.7995,0;8.7176,-6.7419,0;8.2424,-6.3102,0;6.2625,-6.9501,0;6.1299,-7.5783,0;6.2303,-9.7648,0;5.7227,-10.1598,0;8.2438,-11.1801,0;8.1538,-10.5433,0;5.4112,-10.9301,0;5.4983,-11.5662,0;7.4268,-12.3467,0;7.9318,-11.9503,0;8.2822,-8.7725,0;5.1559,-7.066,0;4.4129,-6.3968,0;4.4498,-7.103,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;5.6096,-12.7314,0;6.5365,-13.1065,0;5.8855,-13.3824,0;8.8442,-3.8912,0;9.0522,-2.9131,0;9.4373,-3.5061,0;3.7873,3.0645,0;2.8363,3.3735,0;6.3383,-2.4112,0;
Duplicates	CHEMBL5185864_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185864_p0.sdf