CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190851_p0 (2533110)

Formula C₂₆H₂₅N₅O₂S

MW 471.58

InChIKey BSFGGNZZOGUHTQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.1838

PSA 98.83

MR 142.781

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.76082

PM7_Total_Energy_ev -5227.2205

PM7_Electronic_Energy_ev -49126.209

PM7_Dipole_Debye 4.74087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.586

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 446.07

PM7_COSMO_Volue_cubic_ang 561.67

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 7.586

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 2.6038388085043556

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

SMILES c1cc2c(c(c1)Oc3c4c(ccs4)nc(n3)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)ccs2

InChI 1/C26H25N5O2S/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)27-26-28-20-11-16-34-24(20)25(29-26)33-22-4-2-3-17-5-10-21(32)23(17)22/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C26H25N5O2S/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)27-26-28-20-11-16-34-24(20)25(29-26)33-22-4-2-3-17-5-10-21(32)23(17)22/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,27,28,29)

AuxInfo 1/1/N:26,1,2,7,20,5,6,3,4,21,8,24,25,22,23,9,11,14,13,12,19,15,10,16,17,18,31,27,28,30,29,32,33,34/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2d10;s8;s3d4;s5d6;d7s10;d12;s16;;s10;s11;s19s20;;;s22;s23;;s12d18;d17s18;s13s22s23;s24s25s26;s14s18;d19;s15s17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:-1.7343,3.013,0;-1.7407,4.0186,0;.0058,-3.0129,0;-1.7292,-3.0154,0;.0044,-2.0077,0;-1.7306,-2.0102,0;-.8629,2.5106,0;2.6938,-.3125,0;3.2858,.5023,0;.0053,4.0138,0;-.8671,4.5169,0;1.736,-.0012,0;-.861,-3.5116,0;-.8639,-1.5013,0;.002,3.0138,0;1.736,1.0058,0;.868,1.5138,0;;.7535,4.6881,0;-.6581,5.502,0;.3433,5.6079,0;-1.7262,-5.0105,0;.0086,-5.008,0;-1.7247,-6.0156,0;.0101,-6.0131,0;-.8552,-7.5218,0;.868,-.4978,0;0,1.0058,0;-.8595,-4.5116,0;-.8566,-6.5218,0;-.8653,-.5013,0;1.7317,4.4807,0;.868,2.5138,0;2.6938,1.3169,0;-2.1664,2.7615,0;-2.1738,4.2684,0;.4388,-3.2629,0;-2.1615,-3.2667,0;.4378,-1.7583,0;-2.1647,-1.7621,0;-.862,2.0106,0;2.8483,-.788,0;3.7858,.5023,0;-1.1554,5.554,0;-.6584,6.002,0;.239,6.0969,0;.8187,5.7627,0;-1.897,-4.5406,0;-2.2185,-5.0976,0;.5012,-5.0937,0;.1781,-4.5376,0;-2.2171,-5.9285,0;-1.8969,-6.485,0;.1836,-6.482,0;.5022,-5.9246,0;-1.3552,-7.5226,0;-.3552,-7.5211,0;-.8544,-8.0218,0;-1.2987,-.2519,0;

Duplicates CHEMBL5190851_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.sdf

Formula	C₂₆H₂₅N₅O₂S
MW	471.58
InChIKey	BSFGGNZZOGUHTQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.1838
PSA	98.83
MR	142.781
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.76082
PM7_Total_Energy_ev	-5227.2205
PM7_Electronic_Energy_ev	-49126.209
PM7_Dipole_Debye	4.74087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.586
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	446.07
PM7_COSMO_Volue_cubic_ang	561.67
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	7.586
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	2.6038388085043556
OPENEYE_Name	7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyindan-1-one
SMILES	c1cc2c(c(c1)Oc3c4c(ccs4)nc(n3)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)ccs2
InChI	1/C26H25N5O2S/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)27-26-28-20-11-16-34-24(20)25(29-26)33-22-4-2-3-17-5-10-21(32)23(17)22/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C26H25N5O2S/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)27-26-28-20-11-16-34-24(20)25(29-26)33-22-4-2-3-17-5-10-21(32)23(17)22/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,27,28,29)
AuxInfo	1/1/N:26,1,2,7,20,5,6,3,4,21,8,24,25,22,23,9,11,14,13,12,19,15,10,16,17,18,31,27,28,30,29,32,33,34/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2d10;s8;s3d4;s5d6;d7s10;d12;s16;;s10;s11;s19s20;;;s22;s23;;s12d18;d17s18;s13s22s23;s24s25s26;s14s18;d19;s15s17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:-1.7343,3.013,0;-1.7407,4.0186,0;.0058,-3.0129,0;-1.7292,-3.0154,0;.0044,-2.0077,0;-1.7306,-2.0102,0;-.8629,2.5106,0;2.6938,-.3125,0;3.2858,.5023,0;.0053,4.0138,0;-.8671,4.5169,0;1.736,-.0012,0;-.861,-3.5116,0;-.8639,-1.5013,0;.002,3.0138,0;1.736,1.0058,0;.868,1.5138,0;;.7535,4.6881,0;-.6581,5.502,0;.3433,5.6079,0;-1.7262,-5.0105,0;.0086,-5.008,0;-1.7247,-6.0156,0;.0101,-6.0131,0;-.8552,-7.5218,0;.868,-.4978,0;0,1.0058,0;-.8595,-4.5116,0;-.8566,-6.5218,0;-.8653,-.5013,0;1.7317,4.4807,0;.868,2.5138,0;2.6938,1.3169,0;-2.1664,2.7615,0;-2.1738,4.2684,0;.4388,-3.2629,0;-2.1615,-3.2667,0;.4378,-1.7583,0;-2.1647,-1.7621,0;-.862,2.0106,0;2.8483,-.788,0;3.7858,.5023,0;-1.1554,5.554,0;-.6584,6.002,0;.239,6.0969,0;.8187,5.7627,0;-1.897,-4.5406,0;-2.2185,-5.0976,0;.5012,-5.0937,0;.1781,-4.5376,0;-2.2171,-5.9285,0;-1.8969,-6.485,0;.1836,-6.482,0;.5022,-5.9246,0;-1.3552,-7.5226,0;-.3552,-7.5211,0;-.8544,-8.0218,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5190851_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190851_p0.sdf