CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13164_p0 (10911)

Formula C₂₆H₂₆N₆O₂S

MW 486.59

InChIKey FDMQDKQUTRLUBU-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.2524

PSA 110.86

MR 148.38

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.02405

PM7_Total_Energy_ev -5426.62271

PM7_Electronic_Energy_ev -51863.53146

PM7_Dipole_Debye 3.51551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.65

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 457.57

PM7_COSMO_Volue_cubic_ang 580.25

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 7.65

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 2.7872293976625713

OPENEYE_Name ~{N}-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

SMILES c1cc(cc(c1)Oc2c3c(ccs3)nc(n2)Nc4ccc(cc4)N5CCN(CC5)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1scc2

InChI 1/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)/f/h27-28H

InChI_3D 1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)

AuxInfo 1/1/N:19,26,20,1,4,7,5,6,2,3,8,24,25,22,23,10,9,13,14,12,15,11,21,16,17,18,32,31,27,28,30,29,33,34,35/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;s8;s2d3;s5d6;s4d9;d7s9;d11;s16;;;d19;s20;;;s22;s23;;s11d18;d17s18;s12s22s23;s24s25s26;s13s18;s14s21;d21;s15s17;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;s32;/rC:-.8745,4.5215,0;.0058,-3.0129,0;-1.7292,-3.0154,0;-1.7391,4.019,0;.0044,-2.0077,0;-1.7306,-2.0102,0;-.004,4.0189,0;2.6938,-.3125,0;-.8715,2.5164,0;3.2858,.5023,0;1.736,-.0012,0;-.861,-3.5116,0;-.8639,-1.5013,0;-1.742,3.019,0;.002,3.0138,0;1.736,1.0058,0;.868,1.5138,0;;-5.2061,3.024,0;-4.3408,2.5227,0;-3.474,3.0215,0;-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;-2.6087,2.5202,0;-3.4726,4.0215,0;.868,2.5138,0;2.6938,1.3169,0;-.8752,5.0215,0;.4388,-3.2629,0;-2.1615,-3.2667,0;-2.1721,4.269,0;.4378,-1.7583,0;-2.1647,-1.7621,0;.4283,4.2702,0;2.8483,-.788,0;-.8729,2.0164,0;3.7858,.5023,0;-5.6395,2.7746,0;-5.2054,3.524,0;-4.3415,2.0227,0;-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;-2.6095,2.0202,0;

Duplicates DB13164_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.sdf

Formula	C₂₆H₂₆N₆O₂S
MW	486.59
InChIKey	FDMQDKQUTRLUBU-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.2524
PSA	110.86
MR	148.38
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.02405
PM7_Total_Energy_ev	-5426.62271
PM7_Electronic_Energy_ev	-51863.53146
PM7_Dipole_Debye	3.51551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.65
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	457.57
PM7_COSMO_Volue_cubic_ang	580.25
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	7.65
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	2.7872293976625713
OPENEYE_Name	~{N}-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILES	c1cc(cc(c1)Oc2c3c(ccs3)nc(n2)Nc4ccc(cc4)N5CCN(CC5)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1scc2
InChI	1/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)/f/h27-28H
InChI_3D	1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
AuxInfo	1/1/N:19,26,20,1,4,7,5,6,2,3,8,24,25,22,23,10,9,13,14,12,15,11,21,16,17,18,32,31,27,28,30,29,33,34,35/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;s8;s2d3;s5d6;s4d9;d7s9;d11;s16;;;d19;s20;;;s22;s23;;s11d18;d17s18;s12s22s23;s24s25s26;s13s18;s14s21;d21;s15s17;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;s32;/rC:-.8745,4.5215,0;.0058,-3.0129,0;-1.7292,-3.0154,0;-1.7391,4.019,0;.0044,-2.0077,0;-1.7306,-2.0102,0;-.004,4.0189,0;2.6938,-.3125,0;-.8715,2.5164,0;3.2858,.5023,0;1.736,-.0012,0;-.861,-3.5116,0;-.8639,-1.5013,0;-1.742,3.019,0;.002,3.0138,0;1.736,1.0058,0;.868,1.5138,0;;-5.2061,3.024,0;-4.3408,2.5227,0;-3.474,3.0215,0;-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;-2.6087,2.5202,0;-3.4726,4.0215,0;.868,2.5138,0;2.6938,1.3169,0;-.8752,5.0215,0;.4388,-3.2629,0;-2.1615,-3.2667,0;-2.1721,4.269,0;.4378,-1.7583,0;-2.1647,-1.7621,0;.4283,4.2702,0;2.8483,-.788,0;-.8729,2.0164,0;3.7858,.5023,0;-5.6395,2.7746,0;-5.2054,3.524,0;-4.3415,2.0227,0;-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;-2.6095,2.0202,0;
Duplicates	DB13164_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13164_p0.sdf