CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186878_p7 (2528759)

Formula C₂₇H₂₈N₅O₃S

MW 502.61

InChIKey MDXVQAUAQPEUDR-UCRWHFPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.15

logP 5.4066

PSA 109.26

MR 150.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.98367

PM7_Total_Energy_ev -5679.1016

PM7_Electronic_Energy_ev -54755.39149

PM7_Dipole_Debye 34.57622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 484.08

PM7_COSMO_Volue_cubic_ang 592.58

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 5.836

PM7_Global_Hardness_ev 2.918

PM7_Global_Softness_ev 0.3427004797806717

PM7_Chemical_Potential_ev -6.938

PM7_Electronigativity_ev 6.938

PM7_Back_Donation_Energy_ev -0.7295

PM7_Electrophilicity_ev 8.248088416723784

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

SMILES c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CC[NH+](CC1)C

InChI 1/C27H27N5O3S/c1-31-11-13-32(14-12-31)18-7-8-20(23(16-18)34-2)28-27-29-25(19-10-15-36-26(19)30-27)35-22-5-3-4-17-6-9-21(33)24(17)22/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,28,29,30)/p+1/fC27H28N5O3S/h28,31H/q+1

InChI_3D 1S/C27H27N5O3S/c1-31-11-13-32(14-12-31)18-7-8-20(23(16-18)34-2)28-27-29-25(19-10-15-36-26(19)30-27)35-22-5-3-4-17-6-9-21(33)24(17)22/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,28,29,30)/p+1

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,24,25,22,23,8,7,11,12,9,13,19,14,15,10,16,17,18,32,28,29,31,30,33,35,34,36/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s12s22s23;s24s25s26;s13s18;d19;s14s16;s15s27;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/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;-1.7327,6.0072,0;.0021,6.0047,0;-1.7312,7.0123,0;.0036,7.0098,0;-1.9886,8.8586,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;-.8631,7.5186,0;-.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;-1.9035,5.5373,0;-2.225,6.0943,0;.4947,6.0904,0;.1716,5.5343,0;-2.2236,6.9253,0;-1.9033,7.4818,0;.1771,7.4788,0;.4957,6.9213,0;-2.3715,8.5371,0;-1.6057,9.1802,0;-2.3102,9.2415,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;-.5404,7.9005,0;

Duplicates CHEMBL5186878_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.sdf

Formula	C₂₇H₂₈N₅O₃S
MW	502.61
InChIKey	MDXVQAUAQPEUDR-UCRWHFPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.15
logP	5.4066
PSA	109.26
MR	150.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.98367
PM7_Total_Energy_ev	-5679.1016
PM7_Electronic_Energy_ev	-54755.39149
PM7_Dipole_Debye	34.57622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	484.08
PM7_COSMO_Volue_cubic_ang	592.58
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	5.836
PM7_Global_Hardness_ev	2.918
PM7_Global_Softness_ev	0.3427004797806717
PM7_Chemical_Potential_ev	-6.938
PM7_Electronigativity_ev	6.938
PM7_Back_Donation_Energy_ev	-0.7295
PM7_Electrophilicity_ev	8.248088416723784
OPENEYE_Name	7-[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyindan-1-one
SMILES	c1cc2c(c(c1)Oc3c4ccsc4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)scc2)N1CC[NH+](CC1)C
InChI	1/C27H27N5O3S/c1-31-11-13-32(14-12-31)18-7-8-20(23(16-18)34-2)28-27-29-25(19-10-15-36-26(19)30-27)35-22-5-3-4-17-6-9-21(33)24(17)22/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,28,29,30)/p+1/fC27H28N5O3S/h28,31H/q+1
InChI_3D	1S/C27H27N5O3S/c1-31-11-13-32(14-12-31)18-7-8-20(23(16-18)34-2)28-27-29-25(19-10-15-36-26(19)30-27)35-22-5-3-4-17-6-9-21(33)24(17)22/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,28,29,30)/p+1
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,24,25,22,23,8,7,11,12,9,13,19,14,15,10,16,17,18,32,28,29,31,30,33,35,34,36/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s12s22s23;s24s25s26;s13s18;d19;s14s16;s15s27;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/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;-1.7327,6.0072,0;.0021,6.0047,0;-1.7312,7.0123,0;.0036,7.0098,0;-1.9886,8.8586,0;-3.4759,3.0007,0;;.868,1.5138,0;-.866,5.5084,0;-.8631,7.5186,0;-.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;-1.9035,5.5373,0;-2.225,6.0943,0;.4947,6.0904,0;.1716,5.5343,0;-2.2236,6.9253,0;-1.9033,7.4818,0;.1771,7.4788,0;.4957,6.9213,0;-2.3715,8.5371,0;-1.6057,9.1802,0;-2.3102,9.2415,0;-3.2259,3.4337,0;-3.7259,2.5676,0;-3.9089,3.2507,0;-1.2998,1.252,0;-.5404,7.9005,0;
Duplicates	CHEMBL5186878_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186878_p7.sdf