CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199994_p0 (2542992)

Formula C₃₂H₃₆N₆O₃S

MW 584.74

InChIKey CHPUTZINQPKHSH-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 5.5947

PSA 111.3

MR 178.005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.2145

PM7_Total_Energy_ev -6593.79288

PM7_Electronic_Energy_ev -68713.50853

PM7_Dipole_Debye 6.96058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.55

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 563.31

PM7_COSMO_Volue_cubic_ang 697.33

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 7.55

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -4.074

PM7_Electronigativity_ev 4.074

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 2.387439010356732

OPENEYE_Name 7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one

SMILES c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CCN(CC7)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/f/h33H

InChI_3D 1S/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)

AuxInfo 1/1/N:31,32,1,2,5,20,3,4,21,22,23,6,24,25,28,29,26,27,8,7,11,30,12,9,13,19,14,15,10,16,17,18,38,33,34,37,35,36,39,41,40,42/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26;s27;s22s23;;;s16d18;d17s18;s12s24s25;s26s27s30;s28s29s31;s13s18;d19;s14s16;s15s32;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s38;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0028,4.0059,0;.0001,3.0058,0;-.8635,-1.4937,0;2.6938,-.3125,0;-1.738,4.0058,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8674,4.5084,0;-.8705,2.5032,0;.0012,-1.9973,0;-1.7439,3.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;.0037,7.02,0;-1.7313,7.0225,0;.0023,6.0148,0;-1.7327,6.0173,0;-2.9694,8.6881,0;-1.6378,9.8,0;-3.6137,9.4596,0;-2.282,10.5715,0;-.8631,7.5188,0;-3.914,11.1727,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;-1.9847,8.8621,0;-3.2731,10.4051,0;-.8675,1.5032,0;1.7302,-3.4651,0;.8675,-1.4978,0;-2.6099,2.5007,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4302,4.2559,0;.4335,2.7565,0;-.8622,-.9937,0;2.8483,-.788,0;-2.1702,4.2571,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;.1745,7.49,0;.4961,6.933,0;-2.2239,6.9369,0;-1.9007,7.493,0;.4946,6.1019,0;.1744,5.5454,0;-1.9063,5.5484,0;-2.2248,6.1059,0;-2.7987,8.2181,0;-3.4028,8.4387,0;-1.3152,10.1819,0;-1.2059,9.5481,0;-3.9352,9.0767,0;-4.047,9.709,0;-2.4501,11.0424,0;-1.8479,10.8196,0;-.5415,7.9017,0;-4.2978,10.8522,0;-3.5303,11.4932,0;-4.2345,11.5565,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;

Duplicates CHEMBL5199994_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.sdf

Formula	C₃₂H₃₆N₆O₃S
MW	584.74
InChIKey	CHPUTZINQPKHSH-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	5.5947
PSA	111.3
MR	178.005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.2145
PM7_Total_Energy_ev	-6593.79288
PM7_Electronic_Energy_ev	-68713.50853
PM7_Dipole_Debye	6.96058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.55
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	563.31
PM7_COSMO_Volue_cubic_ang	697.33
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	7.55
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-4.074
PM7_Electronigativity_ev	4.074
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	2.387439010356732
OPENEYE_Name	7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one
SMILES	c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CCN(CC7)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)/f/h33H
InChI_3D	1S/C32H36N6O3S/c1-36-15-17-38(18-16-36)22-10-13-37(14-11-22)23-7-8-25(28(20-23)40-2)33-32-34-30(24-12-19-42-31(24)35-32)41-27-5-3-4-21-6-9-26(39)29(21)27/h3-5,7-8,12,19-20,22H,6,9-11,13-18H2,1-2H3,(H,33,34,35)
AuxInfo	1/1/N:31,32,1,2,5,20,3,4,21,22,23,6,24,25,28,29,26,27,8,7,11,30,12,9,13,19,14,15,10,16,17,18,38,33,34,37,35,36,39,41,40,42/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26;s27;s22s23;;;s16d18;d17s18;s12s24s25;s26s27s30;s28s29s31;s13s18;d19;s14s16;s15s32;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s38;/rC:-1.735,-1.9956,0;-1.742,-3.0013,0;-.0028,4.0059,0;.0001,3.0058,0;-.8635,-1.4937,0;2.6938,-.3125,0;-1.738,4.0058,0;3.2858,.5023,0;1.736,-.0012,0;.004,-2.9974,0;-.8687,-3.5,0;-.8674,4.5084,0;-.8705,2.5032,0;.0012,-1.9973,0;-1.7439,3.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.7518,-3.672,0;-.6602,-4.4852,0;.3412,-4.5916,0;.0037,7.02,0;-1.7313,7.0225,0;.0023,6.0148,0;-1.7327,6.0173,0;-2.9694,8.6881,0;-1.6378,9.8,0;-3.6137,9.4596,0;-2.282,10.5715,0;-.8631,7.5188,0;-3.914,11.1727,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;-1.9847,8.8621,0;-3.2731,10.4051,0;-.8675,1.5032,0;1.7302,-3.4651,0;.8675,-1.4978,0;-2.6099,2.5007,0;2.6938,1.3169,0;-2.1671,-1.7439,0;-2.1753,-3.2508,0;.4302,4.2559,0;.4335,2.7565,0;-.8622,-.9937,0;2.8483,-.788,0;-2.1702,4.2571,0;3.7858,.5023,0;-1.1575,-4.5369,0;-.6607,-4.9852,0;.2366,-5.0806,0;.8165,-4.7467,0;.1745,7.49,0;.4961,6.933,0;-2.2239,6.9369,0;-1.9007,7.493,0;.4946,6.1019,0;.1744,5.5454,0;-1.9063,5.5484,0;-2.2248,6.1059,0;-2.7987,8.2181,0;-3.4028,8.4387,0;-1.3152,10.1819,0;-1.2059,9.5481,0;-3.9352,9.0767,0;-4.047,9.709,0;-2.4501,11.0424,0;-1.8479,10.8196,0;-.5415,7.9017,0;-4.2978,10.8522,0;-3.5303,11.4932,0;-4.2345,11.5565,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;
Duplicates	CHEMBL5199994_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199994_p0.sdf